Mrv1652305072018462D          

 25 24  0  0  0  0            999 V2000
 9988.8308 9987.7878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.5442 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1133 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8308 9988.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2596 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9565 9986.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1318 9986.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3989 9987.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1133 9986.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9750 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6843 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6884 9987.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9697 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2760 9988.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4038 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1007 9988.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2549 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5403 9987.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2549 9986.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8257 9987.3755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.1111 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8257 9986.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3963 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1111 9988.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1111 9986.1376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022432

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

> <INCHI_KEY>
XQYALQVLCNHCFT-CBAPKCEASA-N

> <FORMULA>
C12H23N2O9PS

> <MOLECULAR_WEIGHT>
402.358

> <EXACT_MASS>
402.086187546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.250626263676736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.966908166

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.492691096684799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7848516255104219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810580264485595

> <JCHEM_POLAR_SURFACE_AREA>
182.48999999999998

> <JCHEM_REFRACTIVITY>
87.40769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022432

> <GENERIC_NAME>
4-Phosphopantothenoylcysteine

$$$$