Structure Database (LMSD)

Common Name
Isomytiloxanthin
Systematic Name
(5R,6R,3'R)-6,3'-Dihydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-β,β-carotene-3,8-dione
Synonyms
LM ID
LMPR01070823
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
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)
Mytiloxanthin and isomytiloxanthin, two novel acetylenic carotenoids,
Tetrahedron Letts, 1973

String Representations

InChiKey (Click to copy)
BNDHJHDWBOVXQE-BDOHRGHCSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1
SMILES (Click to copy)
C(=O)(C[C@]1(O)C(C)(C)CC(=O)C[C@H]1C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C

Other Databases

PubChem CID
23428074
Carotenoid ID
CA00509

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 679.32
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.23
Molar Refractivity 184.73

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021