Structure Database (LMSD)

Common Name
alpha-Carotene
Systematic Name
(6'R)-β,ε-Carotene
Synonyms
  • beta,epsilon-Carotene
LM ID
LMPR01070011
Status
Active
Exact Mass
Calculate m/z
536.4382
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ANVAOWXLWRTKGA-NTXLUARGSA-N
InChi (Click to copy)
InChI=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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
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/[C@H]2C(C)=CCCC2(C)C)=C(C)CC1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Major Carotenoids in Mature human Milk: Longitudinal and Diurnal Patterns,
J Hutr Biochem, 1998
Polysiphonia urceolata (#65404)
Florideophyceae (#2806)
Carotenoids in red algae,
Phytochemistry, 1976

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
VCA0009
PubChem CID
Cayman ID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 646.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.46
Molar Refractivity 181.32

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Created at
-
Updated at
26th Jan 2022