
  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   26.1938   -9.3311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168   -8.9998    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912  -10.0225    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.8757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000  -11.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637   -9.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3062  -11.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8228  -10.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4699   -8.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047   -8.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1594   -9.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5290   -9.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0074   -9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2493   -9.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5756  -10.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4235   -9.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663   -8.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4531  -10.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0318  -10.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587  -12.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587  -13.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635  -12.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491  -13.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635  -14.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2615  -10.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1042   -9.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173  -10.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1312  -11.0635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4014  -10.6533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6149  -11.7319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0698  -10.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781  -12.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402  -13.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781  -13.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0869  -10.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8401  -10.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635  -14.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3339   -9.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239   -9.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7501  -10.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491  -12.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5083   -9.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9297   -9.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6828  -10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3511   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3683   -9.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0366   -9.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7724   -9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7897   -9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5256   -9.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9470   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4579   -8.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
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 33 23  1  1  0  0  0
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 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
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 53 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03942

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22?,26+/m0/s1

> <INCHI_KEY>
VAAHKRMGOFIORX-DWUFXMDISA-N

> <FORMULA>
C27H46N7O18P3S

> <MOLECULAR_WEIGHT>
881.677

> <EXACT_MASS>
881.183287929

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
78.50009106044527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-6.171780094966355

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
192.15340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03942

> <GENERIC_NAME>
(S)-Hydroxyhexanoyl-CoA

> <SYNONYMS>
(S)-3-Hydroxyhexanoyl-CoA; (S)-3-Hydroxyhexanoyl-Coenzyme A; S-(3-Hydroxyhexanoate; S-(3-Hydroxyhexanoate)CoA; S-(3-Hydroxyhexanoate)Coenzyme A; S-(3-Hydroxyhexanoic acid; [R,S]-Lactyl CoA; [R,S]-Lactyl Coenzyme A

$$$$
