Structure Database (LMSD)

Common Name
alpha-Carotene
Systematic Name
(6'R)-β,ε-Carotene
Synonyms
  • beta,epsilon-Carotene
LM ID
LMPR01070011
Formula
C40H56
Exact Mass
Calculate m/z
536.4382
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)
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
Polysiphonia urceolata (#65404)
Florideophyceae (#2806)
Carotenoids in red algae,
Phytochemistry, 1976
Homo sapiens (#9606)
Mammalia (#40674)
Major Carotenoids in Mature human Milk: Longitudinal and Diurnal Patterns,
J Hutr Biochem, 1998

Other Databases

Wikipedia
alpha-Carotene
KEGG ID
C05433
HMDB ID
HMDB03993
CHEBI ID
35147
LIPIDBANK ID
VCA0009
PubChem CID
6419725
Cayman ID
19772
Carotenoid ID
CA00587

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