Structure Database (LMSD)

O O O OH O O O
Common Name
Bastaxanthol b diacetate
Systematic Name
3,19-Bis-ethanoyloxy-7,8-didehydro-3',6'-dioxo-β,kappa-Carotene-16'-al
Synonyms
LM ID
LMPR01071024
Formula
C44H56O7
Exact Mass
Calculate m/z
696.402605
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)
REXIBEVDZUKHNY-MRABGFDYSA-N
InChi (Click to copy)
InChI=1S/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,31-15+,32-16+,33-18+,37-20-/t39-,43+,44+/m1/s1
SMILES (Click to copy)
C(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(=O)C)/C#CC1C(C)(C)C[C@H](OC(=O)C)CC=1C)\C(=O)[C@]1(C)CC(=O)C[C@]1(CO)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ianthella basta (#375146)
Demospongiae (#6042)
10.1016/0305-1978(83)90064-9,
Biochem System Ecol, 1983

Other Databases

PubChem CID
162847928
Carotenoid ID
CA00752

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 766.97
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 9.40
Molar Refractivity 205.63

Admin

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