
  Mrv0541 02231220562D          

 87 94  0  0  1  0            999 V2000
   20.0609   -8.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000   -7.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8839   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9621   -6.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2460   -7.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7851   -6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8067   -7.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7775   -8.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5525   -9.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3449   -8.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8123   -7.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3422   -7.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2499   -6.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1073   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0503   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6826   -6.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413   -5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9893   -7.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463  -10.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9839  -10.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9213  -11.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381  -12.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9213  -13.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9839  -14.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463  -14.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214  -11.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1089  -11.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1089  -13.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214  -13.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7131  -14.6862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7131  -15.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275  -15.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275  -16.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1419  -17.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3172  -11.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7131   -9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275   -9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275   -8.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7131  -10.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2547  -10.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547  -14.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3172  -14.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8176  -15.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -15.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036  -16.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183  -17.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339  -14.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4089  -11.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714  -10.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311   -9.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5308   -8.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2450   -8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172  -10.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2339  -11.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6089  -11.9362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1714  -13.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964  -13.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4089  -14.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027  -15.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172  -14.6862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7839  -11.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547   -9.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547  -15.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297  -14.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1422  -14.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4275  -10.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8214  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089  -13.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7839  -13.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1422  -11.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7922  -11.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5547  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3797  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547  -12.6483    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   11.4089   -9.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8161   -8.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1421   -9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7922  -12.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7131  -17.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4089  -12.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893  -17.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893  -17.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749  -19.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749  -18.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9604  -17.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  9  8  2  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14  7  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 24 41  1  0  0  0  0
 25 41  2  0  0  0  0
 30 24  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
 62 25  1  0  0  0  0
 23 28  1  0  0  0  0
 42 30  1  0  0  0  0
 23 42  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
 27 21  2  0  0  0  0
 35 21  1  0  0  0  0
 20 27  1  0  0  0  0
 39 35  1  0  0  0  0
 39 20  1  0  0  0  0
 40 20  2  0  0  0  0
 19 40  1  0  0  0  0
 26 19  2  0  0  0  0
 55 19  1  0  0  0  0
 57 26  1  0  0  0  0
 56 57  1  0  0  0  0
 55 56  1  0  0  0  0
 29 70  1  0  0  0  0
 47 70  1  0  0  0  0
 47 62  1  0  0  0  0
 70 57  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 81  1  0  0  0  0
 35 72  1  6  0  0  0
 39 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 79  1  0  0  0  0
 62 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 83  1  0  0  0  0
 45 46  2  0  0  0  0
 47 60  1  1  0  0  0
 56 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 77  1  0  0  0  0
 55 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 78  1  0  0  0  0
 59 60  1  0  0  0  0
 82 59  1  0  0  0  0
 59 58  2  0  0  0  0
 70 71  1  1  0  0  0
 72 74  1  0  0  0  0
 75 73  2  0  0  0  0
 74 75  1  0  0  0  0
 75 80  1  0  0  0  0
 29 76  1  0  0  0  0
 83 84  1  0  0  0  0
 84 86  1  0  0  0  0
 86 85  1  0  0  0  0
 86 87  1  1  0  0  0
 62 61  1  1  0  0  0
 57 63  1  6  0  0  0
 40 64  1  0  0  0  0
 41 65  1  0  0  0  0
 42 66  1  0  0  0  0
 42 67  1  0  0  0  0
 39 68  1  6  0  0  0
 56 69  1  6  0  0  0
 18 76  1  0  0  0  0
M  CHG  1  76   2
M  END
> <DATABASE_ID>
HMDB06903

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++]CC3OC(C(O)C3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1

> <INCHI_KEY>
PAUPKJHCFVPREX-VUCSARQQSA-M

> <FORMULA>
C58H84CoN16O11

> <MOLECULAR_WEIGHT>
1240.3214

> <EXACT_MASS>
1239.583747804

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
126.0537165241172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
-5.196499999999995

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
14.001729816329235

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467043054982309

> <JCHEM_PKA_STRONGEST_BASIC>
8.758950533086743

> <JCHEM_POLAR_SURFACE_AREA>
467.4999999999999

> <JCHEM_REFRACTIVITY>
313.6966000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB06903

> <GENERIC_NAME>
Adenosyl cobinamide

> <SYNONYMS>
5'-Deoxy-5'-adenosylcobinamide; Adenosylcobinamide

$$$$
