Structure Database (LMSD)

Common Name
Muricellaxanthin
Systematic Name
(3S,5R,6R,6'S)-19-Ethanoyloxy-3,5,6'-trihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-β,ε-carotene-3',8'-dione
Synonyms
LM ID
LMPR01070948
Formula
C42H56O7
Exact Mass
Calculate m/z
672.402606
Status
Curated
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
unclassified Muricella (#2631687)
Anthozoa (#6101)
Isolation of a New Carotenoid Pigment from an Undescribed Gorgonian of the Genus Muricella

String Representations

InChiKey (Click to copy)
QNSKAMRZYAIYJY-TXWUGDAESA-N
InChi (Click to copy)
InChI=1S/C42H56O7/c1-29(17-13-19-31(3)37(46)27-42(48)32(4)23-35(44)25-40(42,8)9)15-11-12-16-30(2)18-14-20-34(28-49-33(5)43)21-22-38-39(6,7)24-36(45)26-41(38,10)47/h11-21,23,36,45,47-48H,24-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,34-20-/t22-,36-,41+,42+/m0/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(\COC(=O)C)/C=[C@]=C1C(C)(C)C[C@H](O)C[C@]1(O)C)[C@@]1(O)C(C)=CC(=O)CC1(C)C

Other Databases

PubChem CID
163057409
Carotenoid ID
CA00651

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 737.65
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 8.78
Molar Refractivity 198.41

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