Mrv1652306262017552D          

 14 13  0  0  0  0            999 V2000
 9979.8578 9977.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1447 9978.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9980.5729 9978.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.4295 9977.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5569 9978.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7325 9978.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2860 9977.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5729 9979.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.7153 9978.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.0007 9977.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9976.2865 9978.2267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9976.6980 9978.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9975.5680 9977.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9975.8730 9978.9435    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00181

> <DATABASE_NAME>
YMDB

> <SMILES>
C[C@@](O)(CCOP(O)(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1

> <INCHI_KEY>
OKZYCXHTTZZYSK-ZCFIWIBFSA-N

> <FORMULA>
C6H13O7P

> <MOLECULAR_WEIGHT>
228.137

> <EXACT_MASS>
228.039889282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.23312112151381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-1.2169455899999997

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.266040498026587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.710901289606094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9236237745946774

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
45.384299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mevalonate-5-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00181

> <GENERIC_NAME>
Mevalonic acid-5P

> <SYNONYMS>
(R)-5-phosphomevalonate; (R)-5-phosphomevalonic acid; (R)-5-phosphomevaloonate; (R)-5-phosphomevaloonic acid; (R)-mevalonic acid 5-phosphate; 5-phosphomevalonate; mevalonate-5-p; mevalonate-5-phosphate; mevalonate-5P; mevalonate-p; p-mevalonate

$$$$