Structure Database (LMSD)

Common Name
19-Hydroxymytiloxanthin
Systematic Name
(3R,3'S,5'R)-3,19,3',8'-Tetrahydroxy-7,8-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071016
Formula
C39H52O6
Exact Mass
Calculate m/z
616.37639
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, 1988

String Representations

InChiKey (Click to copy)
MJLHXTYBNWPGHJ-OYTQUDIVSA-N
InChi (Click to copy)
InChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1
SMILES (Click to copy)
[C@@]1(C)(C[C@@H](O)CC1(C)C)C(=O)/C=C(\O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\CO)/C#CC1C(C)(C)C[C@H](O)CC=1O

Other Databases

PubChem CID
162876935
Carotenoid ID
CA00758

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 679.60
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 8.46
Molar Refractivity 184.67

Admin

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