Mrv0541 02231219302D          

 53 55  0  0  1  0            999 V2000
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   24.0355  -16.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5104  -25.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9753  -15.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002346

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
VIWKEBOLLIEAIL-FBMOWMAESA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.597

> <EXACT_MASS>
839.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.23071882027983

> <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[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-7.2236946736330205

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
178.40410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lactyl-CoA

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002346

> <GENERIC_NAME>
Lactyl-CoA

> <SYNONYMS>
Lactoyl-coa; Lactoyl-coenzyme A; S-(2-hydroxypropanoate; S-(2-hydroxypropanoate)coenzyme A; S-(2-hydroxypropanoic acid

$$$$