Structure Database (LMSD)

Common Name
19-Hexanoyloxymytiloxanthin
Systematic Name
(3R,3'S,5'R)-19-Hexanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071023
Formula
C44H62O5
Exact Mass
Calculate m/z
670.459725
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
unclassified Phakellia (#2635463)
Demospongiae (#6042)
New cytotoxic carotenoids from the sponge Phakellia stelliderma

String Representations

InChiKey (Click to copy)
UFJHVUSMBZODAC-XBXWJTEKSA-N
InChi (Click to copy)
InChI=1S/C44H62O5/c1-11-12-13-24-40(47)49-31-36(25-26-39-35(5)27-37(45)28-42(39,6)7)23-17-21-33(3)19-15-14-18-32(2)20-16-22-34(4)41(48)44(10)30-38(46)29-43(44,8)9/h14-23,37-38,45-46H,11-13,24,27-31H2,1-10H3/b15-14+,20-16+,21-17+,32-18+,33-19+,34-22+,36-23-/t37-,38+,44+/m1/s1
SMILES (Click to copy)
[C@@]1(C)(C[C@@H](O)CC1(C)C)C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(=O)CCCCC)/C#CC1C(C)(C)C[C@H](O)CC=1C

Other Databases

PubChem CID
163063869
Carotenoid ID
CA00766

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 757.31
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 10.66
Molar Refractivity 205.02

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