
  Mrv0541 02241203472D          

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M  END
> <DATABASE_ID>
HMDB12145

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
DVSQFPLMOLPRDU-RECDSHRVSA-N

> <FORMULA>
C32H46N7O20P3S

> <MOLECULAR_WEIGHT>
973.729

> <EXACT_MASS>
973.173117173

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.87089522227446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-6.106593317351784

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8309982959018956

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249889856113715

> <JCHEM_PKA_STRONGEST_BASIC>
4.991976538864613

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
213.7333

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB12145

> <GENERIC_NAME>
2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA

> <SYNONYMS>
2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA; 2-Carboxymethyl-3-hydroxyphenylpropionyl-Coenzyme A

$$$$
