Structure Database (LMSD)

Common Name
Trikentriorhodin
Systematic Name
(3S,5R)-3,8-Dihydroxy-kappa,chi-caroten-6-one
Synonyms
LM ID
LMPR01071033
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
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]

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agelas schmidtii (#2723817)
Demospongiae (#6042)
Carotinoide aus marinen Schwämmen (Porifera): Isolierung und Struktur von sieben Hauptcarotinoiden aus Agelas schmidtii,
Helc Chim Acta, 1977

String Representations

InChiKey (Click to copy)
JCNLLLQYNIILBJ-VVBHNDABSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/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(\C)/C=C/C1=CC=C(C)C(C)=C1C

Other Databases

PubChem CID
102117088
Carotenoid ID
CA00783

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 656.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.56
Molar Refractivity 185.49

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