Structure database (LMSD)

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LM IDLMPR0106010003
Common NamePresqualene diphosphate
Systematic NamePresqualene diphosphate
Synonyms-
Exact Mass
586.3188 (neutral)    Calculate m/z:
FormulaC30H52O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem CID6449797
KEGG IDC03428
HMDB IDHMDB01278
CHEBI ID15442
InChIKeyATZKAUGGNMSCCY-VVFNRDJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)3
7-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,
15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-
/m1/s1
SMILES[C@@]1([H])(COP(=O)(O)OP(=O)(O)O)[C@]([C@]1([H])/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C
)(C)CC/C=C(\C)/CC/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings1Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
603.19Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
161.14