Structure Database (LMSD)

O
Common Name
Sapotexanthin
Systematic Name
(all-E,5'R)-β,kappa-carotene-6'-one
Synonyms
LM ID
LMPR01071000
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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)
YWYZMPABROOXTM-BKGWKKLQSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/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([C@]2(C)CCC[C@@]2(C)C)=O)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pouteria sapota (#233744)
Magnoliopsida (#3398)
Sapotexanthin, an A-provitamin carotenoid from red mamey (Pouteria sapota).,
J Nat Prod, 2011
Pubmed ID: 21214217

Other Databases

CHEBI ID
70038
PubChem CID
51042208
Carotenoid ID
CA00760

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 655.59
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.86
Molar Refractivity 181.81

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022