Structure database (LMSD)

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LM IDLMPR0106010056
Common Name4,4'-Diaplycopene-4,4'-dioic acid
Systematic Name4,4'-Diapo-psi,psi-carotene-4,4'-dioic acid
Synonyms-
Exact Mass
460.2614 (neutral)    Calculate m/z:
FormulaC30H36O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem CID52940250
CHEBI ID83043
InChIKeyYMOJEHLMENKTSQ-GVCQAPIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+
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SMILES
C(=C(/C(=O)O)\C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O
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StatusActive
CommentsImported from http://carotenoiddb.jp/
Calculated physicochemical properties (?):
 Heavy Atoms34RingsAromatic RingsRotatable Bonds12
 van der Waals
Molecular Volume
528.40Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP7.61Molar
Refractivity
143.51