CHEBI:60776 - (2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid
ChEBI ID CHEBI:60776
ChEBI ASCII Name (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
Definition The 21,22,17-trimethyl ester of (2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C41H42N4O8
Net Charge 0
Average Mass 718.79420
Monoisotopic Mass 718.30026
InChI InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m1/s1
InChIKey ZCQHFRFEJXRZDF-BMADBYGRSA-N
SMILES COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): cofactor
An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
(via porphyrins )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776) has functional parent (2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60781)
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776) is a β-substituted porphyrin (CHEBI:52187)
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776) is a carboxylic acid (CHEBI:33575)
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776) is a methyl ester (CHEBI:25248)
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776) is enantiomer of (2R,21S)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60775)
Incoming verteporfin (CHEBI:32293) has part (2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776)
(2R,21S)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60775) is enantiomer of (2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid (CHEBI:60776)
IUPAC Name
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13-propanoic acid
Synonyms Sources
(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester ChEBI
3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid IUPAC
Last Modified
03 March 2015