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Pheophorbide A

AlkaPlorer ID: AK020764

Synonym: None

IUPAC Name: 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Structure

SMILES: C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)[C@@H]4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2)C(C)=C4CC)N5)[C@@H](CCC(=O)O)[C@@H]3C

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InChI: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1

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InChIKey: NSFSLUUZQIAOOX-LDCXZXNSSA-N

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Properties Information

Molecule Weight: 592.6960000000003

TPSA？: 138.02999999999997

MolLogP？: 7.120340000000006

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001391 C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C MNXR177197
AKRT001786 C=CC1=C(C)/C2=C/C3=N/C(=C4\c5[nH]c(c(C)c5C(=O)[C@@H]4C(=O)OC)/C=C4\N=C(C(C)=C4CC)C4OC14N2)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C MNXR185453
AKRT001800 C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C=C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C enzymemap_20298
AKRT001935 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=CC1=C(C)/C(=C/C2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O R08921
AKRT001936 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=CC1=C(C)C(/C=C2\N=C(C3=c4[nH]/c(=C\c5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O MNXR126213
AKRT001937 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C R08974
AKRT001938 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C.CO.O=C=O None
AKRT001939 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>CO R08974
AKRT001940 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>COC=O MNXR180940
AKRT001941 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>O=C=O R08974
AKRT001942 C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C enzymemap_51823
AKRT001946 C=Cc1c(C)c2n3c1/C=C1\N=C(/C=c4/c(C)c5c(n4[Mg]3)=C(C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)[C@@H](C(=O)OC)C5=O)C(CC)=C1C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C R09033