
  Mrv0541 02231220372D          

 68 70  0  0  1  0            999 V2000
   38.8467   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8467   -9.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -8.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -8.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7305   -9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886  -10.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123   -8.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1730   -9.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8123  -10.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7886   -7.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3578  -12.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.1086  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7226  -11.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.7332  -10.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7762  -11.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.3506  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0642  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7146  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5401  -10.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -12.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862  -11.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -13.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5947  -13.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.9800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6159   -9.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6638  -10.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2244  -10.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396  -10.0080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7396   -9.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7874  -10.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3481  -11.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9206  -10.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6325  -10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3495  -10.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614  -10.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7784  -10.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4903  -10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2073  -10.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9192  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6362  -10.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3532  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0702  -10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8746  -11.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8674  -11.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9142  -11.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2102   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0776   -9.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0564  -11.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2036  -10.4343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6419  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3504  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0648  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2081  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9225  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3519  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0663  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7807  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892  -10.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4892   -9.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  2  0  0  0  0
 49 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB06290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32+,33?,34+,38-/m1/s1

> <INCHI_KEY>
OMKFKBGZHNJNEX-QJTDXEISSA-N

> <FORMULA>
C39H64N7O17P3S

> <MOLECULAR_WEIGHT>
1027.948

> <EXACT_MASS>
1027.329223883

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
98.61542960024903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
-0.6919100179663547

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
249.19970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB06290

> <GENERIC_NAME>
Alpha-Linolenoyl-CoA

> <SYNONYMS>
(9Z,12Z,15Z)-Octadecatrienoyl-CoA; (9Z,12Z,15Z)-Octadecatrienoyl-Coenzyme A; alpha-Linolenoyl-CoA; alpha-Linolenoyl-Coenzyme A

$$$$
