LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Halocynthiaxanthin 3'-acetate pyropheophorbide A ester

Systematic Name

(3S,5R,6S,3'R)-3'-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate]-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-β,β-caroten-8-one

Synonyms

LM ID

LMPR01070853

Formula

C₇₅H₈₈N₄O₇

Exact Mass

Calculate m/z

1156.665301

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Haliotis diversicolor aquatilis (#37770)

Gastropoda (#6448)

Novel carotenoid pyropheophorbide A esters from abalone,
Tetrahedron Letts, 2011

DOI: 10.1016/j.tetlet.2011.03.146

String Representations

InChiKey (Click to copy)

OTIKLBMPKONKAU-HDCGZMCPSA-N

InChi (Click to copy)

InChI=1S/C75H88N4O7/c1-18-55-48(8)60-36-62-50(10)57(70(78-62)58-35-66(81)69-51(11)63(79-71(58)69)38-65-56(19-2)49(9)61(77-65)37-64(55)76-60)31-33-68(83)85-54-40-73(15,16)75(74(17,41-54)86-75)42-67(82)46(6)29-23-28-44(4)25-21-20-24-43(3)26-22-27-45(5)30-32-59-47(7)34-53(84-52(12)80)39-72(59,13)14/h18,20-29,36-38,50,53-54,57,76,79H,1,19,31,33-35,39-42H2,2-17H3/b21-20+,26-22+,28-23+,43-24+,44-25+,45-27+,46-29+,60-36-,61-37-,62-36-,63-38-,64-37-,65-38-,70-58-/t50-,53+,54-,57-,74+,75-/m0/s1

SMILES (Click to copy)

C(=O)(C[C@@]12O[C@]1(C)C[C@@H](OC(=O)CC[C@@H]1C3N=C(C=C4C(C)=C(C=C)C(=CC5=NC(C(CC)=C5C)=CC5NC6C=3CC(=O)C=6C=5C)N4)[C@H]1C)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](OC(=O)C)CC1(C)C