Structure Database (LMSD)

Systematic Name
(3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-γ,ε-carotene-8-one
Synonyms
LM ID
LMPR01070399
Formula
C40H54O5
Exact Mass
Calculate m/z
614.397126
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haliclona (#6057)
Demospongiae (#6042)
A cytotoxic carotenoid from the marine sponge Prianos osiros.,
J Nat Prod, 2005
Pubmed ID: 15787458

String Representations

InChiKey (Click to copy)
FLFJZZNKVVNCFQ-YBZZSZPVSA-N
InChi (Click to copy)
InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1
SMILES (Click to copy)
C(/C#CC1=C(C)C[C@@H](O)CC1(C)C)(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(/C=C1\C(C)(C)C[C@H](O)C[C@]\1(O)C)=O)\CO

Other Databases

PubChem CID
11227325

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 688.11
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.48
Molar Refractivity 188.12

Admin

Created at
2nd Oct 2021
Updated at
2nd Oct 2021