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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

ChEBI IDCHEBI:60776
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
Stars
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
DefinitionThe 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.
Last Modified3 March 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC41H42N4O8
Net Charge0
Average Mass718.807
Monoisotopic Mass718.30026
SMILESC=CC1=C(C)c2cc3nc(cc4nc(cc5nc(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)OC)=C4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=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
InChIKeyZCQHFRFEJXRZDF-BMADBYGRSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
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).
ChEBI Ontology
Outgoing Relation(s)
(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 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 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 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 Relation(s)
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  Source
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 acidIUPAC
(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 esterChEBI