Structure database (LMSD)

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LM IDLMPR0104010021
Common NameCrocetindial/ Crocetin dialdehyde
Systematic Name8,8'-Diapocarotene-8,8'-dial
Synonyms-
Exact Mass
296.1776 (neutral)    Calculate m/z:
FormulaC20H24O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
LIPIDBANK IDVCA1140
PubChem CID11109238
CHEBI ID53166
InChIKeyYHCIKUXPWFLCFN-QHUUTLAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+
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SMILES
C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
348.38Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.84Molar
Refractivity
94.58