
  Mrv0541 02231218592D          

 51 53  0  0  1  0            999 V2000
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   14.0720  -18.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6874  -18.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3028  -19.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  6  0  0  0
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M  END
> <DATABASE_ID>
HMDB01206

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
ZSLZBFCDCINBPY-ZSJPKINUSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.571

> <EXACT_MASS>
809.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40219341837391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-6.975210869966351

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178457

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
172.208

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-CoA

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01206

> <GENERIC_NAME>
Acetyl-CoA

> <SYNONYMS>
Ac-CoA; Ac-Coenzyme A; Ac-S-CoA; Ac-S-Coenzyme A; Acetyl coenzyme-A; Acetyl-CoA; Acetyl-Coenzyme A; Acetyl-S-CoA; Acetyl-S-Coenzyme A; Acetylcoenzyme-A; S-Acetate CoA; S-Acetate Coenzyme A; S-Acetyl coenzyme A

$$$$
