Structure database (LMSD)

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LM IDLMPR01070021
Common Name3,4-Didehydro-β-carotene
Systematic Name-
Synonyms-
Exact Mass
534.4226 (neutral)    Calculate m/z:
FormulaC40H54
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0019
PubChem CID16061191
InChIKeySONVPQQKNKXERO-JLTXGRSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18
-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-23,25-28H,16,24,
29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILESC1C(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/C2=C(C)CCCC2(C)C
)=C(C)C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
644.16Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP12.38Molar
Refractivity
181.30