LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

614.397125

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

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