Structure Database (LMSD)

Common Name
Anhydroamarouciaxanthin B
Systematic Name
(3R)-3-Hydroxy-7,8,6',7'-tetradehydro-7',8'-dihydro-β,ε-carotene-3',8'-dione
Synonyms
LM ID
LMPR01070934
Formula
C40H50O3
Exact Mass
Calculate m/z
578.375995
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
Mytilus edulis (#6550)
Bivalvia (#6544)
Animal carotenoids. 32. Carotenoids of Mytilus edulis (edible mussel).,
Acta Chem Scand B, 1988
Pubmed ID: 3227741

String Representations

InChiKey (Click to copy)
VLTTXUMXZICUTM-ZLWQBILCSA-N
InChi (Click to copy)
InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1
SMILES (Click to copy)
C(/C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1C(C)(C)C[C@H](O)CC=1C)=C1/C(C)=CC(=O)CC/1(C)C

Other Databases

CHEBI ID
176132
PubChem CID
23428237
Carotenoid ID
CA00636

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 665.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.67
Molar Refractivity 182.71

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022