Structure database (LMSD)

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LM IDLMPR01070001
Common Nameβ-carotene (W)
Systematic Name-
Synonyms-
Exact Mass
536.4382 (neutral)    Calculate m/z:
FormulaC40H56
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0001
PubChem CID5280489
KEGG IDC02094
HMDB IDHMDB0000561
CHEBI ID17579
SWISSLIPIDS IDSLM:000000432
CAYMAN ID16837
InChIKeyOENHQHLEOONYIE-JLTXGRSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56/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/h11-14,17-22,25-28H,15-16,
23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34
-22+
SMILESC1[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/C2[C@](C)(C)
CCCC=2C)=C(C)CC1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
646.80Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP12.61Molar
Refractivity
181.39