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>
YMDB00400
> <DATABASE_NAME>
YMDB
> <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
> <YMDB_ID>
YMDB00400
> <GENERIC_NAME>
4-Phosphopantothenoylcysteine
> <SYNONYMS>
(R)-4'-phospho-N-pantothenoyl-L-cysteine; (R)-N-[N-[2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-b-alanyl]-L-Cysteine; (R)-N-[N-[2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-beta-alanyl]-L-Cysteine; 4-P-N-pantothenoylcysteine; 4'-P-N-pantothenoylcysteine; 4'-phospho-N-pantothenoylcysteine; 4'-Phosphopantothenoyl-L-cysteine; 4'-phosphopantothenoylcysteine; N-((R)-4-phosphopantothenoyl)-L-cysteine; N-((R)-4'-phosphopantothenoyl)-L-cysteine; Pantothenoylcysteine 4'-phosphate
$$$$