Mrv1652309152017252D          

 18 17  0  0  0  0            999 V2000
 9994.4114 9992.7647    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6970 9992.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1257 9992.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9999 9993.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8248 9993.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9827 9992.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8400 9992.7647    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2676 9992.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4287 9993.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5584 9992.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2534 9993.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5546 9992.7647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9990.8395 9992.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1403 9993.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9647 9993.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1264 9992.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4113 9992.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1264 9993.5885    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00403

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1

> <INCHI_KEY>
SIGQQUBJQXSAMW-ZCFIWIBFSA-N

> <FORMULA>
C6H14O10P2

> <MOLECULAR_WEIGHT>
308.1169

> <EXACT_MASS>
308.006219692

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.46045514564999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.638744069

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1625026122597153

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7759296675393568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.923623985716116

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
56.257200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mevalonate-diphosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00403

> <GENERIC_NAME>
5-Diphosphomevalonic acid

> <SYNONYMS>
(R)-5-Diphosphomevalonate; 1,1,3,7-tetrahydroxy-7-methyl-2,4-dioxa-1,3-diphosphanonan-9-oate; 1,1,3,7-tetrahydroxy-7-methyl-2,4-dioxa-1,3-diphosphanonan-9-oic acid; 1,1,3,7-tetrahydroxy-7-methyl-2,4-dioxa-1,3-diphosphanonan-9-oic acid ion(1-)1,3-dioxide; 5-diphosphomevalonate; 5-diphosphomevalonic acid; mevalonate 5-diphosphate; mevalonate pyrophosphate; mevalonate-diphosphate

$$$$