Structure Database (LMSD)

Common Name
Crocoxanthin
Systematic Name
(3R,6'R)-7,8-Didehydro-β,ε-caroten-3-ol
Synonyms
LM ID
LMPR01070896
Formula
C40H54O
Exact Mass
Calculate m/z
550.417466
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Corbicula japonica (#141464)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688
Chroomonas salina (#402395)
Cryptophyceae (#3027)
Carotenoids of Cryptophyceae,
Biochem Syst Ecol, 1985

String Representations

InChiKey (Click to copy)
UNFSUWGHNYXWHO-SEHWBYMQSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-23,25,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1
SMILES (Click to copy)
C1[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/[C@H]2C(C)=CCC[C@]2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
101289802
Carotenoid ID
CA00589

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 652.95
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.17
Molar Refractivity 181.86

Admin

Created at
17th Nov 2021
Updated at
22nd Dec 2021