Structure Database (LMSD)

HO O HO O O
Common Name
19-Butanoyloxymytiloxanthin
Systematic Name
(3R,3'S,5'R)-19-Butanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-β,kappa-caroten-6'-one
Synonyms
LM ID
LMPR01071022
Formula
C42H58O5
Exact Mass
Calculate m/z
642.428425
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)
ICEHEIYBYNTFHE-NGDQAECNSA-N
InChi (Click to copy)
InChI=1S/C42H58O5/c1-11-16-38(45)47-29-34(23-24-37-33(5)25-35(43)26-40(37,6)7)22-15-20-31(3)18-13-12-17-30(2)19-14-21-32(4)39(46)42(10)28-36(44)27-41(42,8)9/h12-15,17-22,35-36,43-44H,11,16,25-29H2,1-10H3/b13-12+,19-14+,20-15+,30-17+,31-18+,32-21+,34-22-/t35-,36+,42+/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)CCC)/C#CC1C(C)(C)C[C@H](O)CC=1C

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

Other Databases

PubChem CID
163079848
Carotenoid ID
CA00765

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 722.71
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 9.88
Molar Refractivity 195.79

Admin

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