Structure Database (LMSD)

Common Name
(6'R)-a-Carotene
Systematic Name
(6'S)-β,ε-Carotene
Synonyms
LM ID
LMPR01070893
Formula
C40H56
Exact Mass
Calculate m/z
536.4382
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acaryochloris marina MBIC11017 (#329726)
Cyanophyceae (#3028117)
Opposite chirality of α-carotene in unusual cyanobacteria with unique chlorophylls, Acaryochloris and Prochlorococcus.,
Plant Cell Physiol, 2012
Pubmed ID: 22968452

String Representations

InChiKey (Click to copy)
ANVAOWXLWRTKGA-QTRZAOAUSA-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-/m1/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

Other Databases

CHEBI ID
35148
PubChem CID
6419724
Carotenoid ID
CA01191

Calculated Physicochemical Properties

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

Admin

Created at
17th Nov 2021
Updated at
21st Dec 2021