Mrv1652307191923392D          

 19 18  0  0  0  0            999 V2000
 9997.5620 9998.1382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8474 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1327 9998.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4180 9997.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7034 9998.1382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1150 9998.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9847 9997.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2899 9998.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4335 9997.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2590 9997.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2761 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9915 9998.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7068 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4201 9998.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1357 9997.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8490 9998.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1357 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2761 9996.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5620 9998.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  1  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00749

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

> <INCHI_KEY>
XHFVGHPGDLDEQO-ZETCQYMHSA-N

> <FORMULA>
C9H18NO8P

> <MOLECULAR_WEIGHT>
299.2149

> <EXACT_MASS>
299.077003069

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.263987567256386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4789411379999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.470966071472556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7927095950649008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8105850375874377

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
62.384

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphopantothenic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00749

> <GENERIC_NAME>
(R)-4'-phosphopantothenic acid

> <SYNONYMS>
(r)-4-phosphopantothenate; (R)-4'-phosphopantothenate; (R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine; 4'-P-Pantothenate; 4'-phosphopantothenate; D-4'-Phosphopantothenate; D-4'-Phosphopantothenic acid; N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine; phosphopantothenic acid

$$$$