Structure Database (LMSD)

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
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

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

Other Databases

PubChem CID
136731676
Carotenoid ID
CA00566

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 9
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 1223.45
Topological Polar Surface Area 151.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 11
logP 17.25
Molar Refractivity 349.53

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Created at
17th Nov 2021
Updated at
17th Dec 2021