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>
FDB031002
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB031002
> <GENERIC_NAME>
mevalonate-diphosphate
$$$$