Structure Database (LMSD)

Common Name
3,4-Didehydro-beta-carotene
Systematic Name
Synonyms
LM ID
LMPR01070021
Formula
C40H54
Exact Mass
Calculate m/z
534.42255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
SONVPQQKNKXERO-JLTXGRSLSA-N
InChi (Click to copy)
InChI=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+
SMILES (Click to copy)
C1C(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

References

Other Databases

LIPIDBANK ID
VCA0019
PubChem CID
16061191
Carotenoid ID
CA00315

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 644.16
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.38
Molar Refractivity 181.30

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Created at
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Updated at
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