Structure Database (LMSD)

OH HO OH HO HO OH
Common Name
Mactraxanthin
Systematic Name
(3S,5R,6R,3'S,5'R,6'R)-5,6,5',6'-Tetrahydro-β,β-carotene-3,5,6,3',5',6'-hexol
Synonyms
LM ID
LMPR01070679
Formula
C40H60O6
Exact Mass
Calculate m/z
636.43899
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)
QOXCNWZDKKXAOL-AOXVFRMFSA-N
InChi (Click to copy)
InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40+/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]2(O)[C@@](O)(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C[C@H]1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mactra chinensis (#339787)
Bivalvia (#6544)
A novel marine carotenoid, mactraxanthin from the japanese edible surf clam,
Tetrahedron Letts, 1983

Other Databases

CHEBI ID
172133
PubChem CID
102158275
Carotenoid ID
CA00357

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 704.82
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 8.60
Molar Refractivity 192.99

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021