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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,21R)-21,22-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,21-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid
ChEBI ID CHEBI:60781
ChEBI 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
Definition 2,21-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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C38H36N4O8
Net Charge 0
Average Mass 676.71440
Monoisotopic Mass 676.25331
InChI InChI=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
InChIKey DOYFLSPMQPPZHQ-QMTPWJOESA-N
SMILES Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O
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)-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 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 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 (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 Sources
(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 acid IUPAC
(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid ChEBI
Last Modified
06 December 2010