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CHEBI:60781 - (2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid

ChEBI IDCHEBI:60781
ChEBI Name(2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
Stars
ASCII Name(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
Definition2,21-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 21 and 22, an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,21R-enantiomer).
Last Modified6 December 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC38H36N4O8
Net Charge0
Average Mass676.726
Monoisotopic Mass676.25331
SMILESC=CC1=C(C)c2cc3nc(cc4nc(cc5nc(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)[C@]1(C)C3=CC=C(C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1
InChIKeyDOYFLSPMQPPZHQ-QMTPWJOESA-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)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60781) is a tetracarboxylic acid (CHEBI:35742)
(2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60781) is a β-substituted porphyrin (CHEBI:52187)
(2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60781) is enantiomer of (2R,21S)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60780)
Incoming Relation(s)
(2S,21R)-8-ethenyl-21,22-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-17-propanoic acid (CHEBI:60779) 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) 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)
(2R,21S)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60780) is enantiomer of (2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid (CHEBI:60781)
IUPAC Name 
(2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
Synonyms  Source
(1Z,6Z,12Z,17Z,19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-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),17,21,23-dodecaene-20,21-dicarboxylic acidIUPAC
(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acidChEBI