Structure database (LMSD)

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LM IDLMPR01070253
Common NamePrephytoene diphosphate (W)
Systematic Name-
Synonyms-
Exact Mass
722.4440 (neutral)    Calculate m/z:
FormulaC40H68O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5280591
KEGG IDC03427
HMDB IDHMDB0003023
CHEBI ID17090
InChIKeyRVCNKTPCHZNAAO-UZDKSQMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
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SMILES
[C@@]1(C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)[C@@]([H])([C@@]1([H])C=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)COP(=O)(O)OP(=O)(O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings1Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
770.91Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP13.61Molar
Refractivity
207.12