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precorrin-4

Properties

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Occurences in reactions

MNX_ID

MNXM1441

	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	4

formula

C₄₄H₄₅N₄O₁₇

charge

-7

mass

901.84486

reference

metacycM:CPD-651

InChIKey

IOBDBIPWYQGVMM-OQIQSJIMSA-G

InChI

InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44+/m1/s1

SMILES

CC(=O)[C@]12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-651 metacycM:CPD-651	precorrin-4
bigg.metabolite:pre4 biggM:pre4 kegg.compound:C06407 keggC:C06407	Precorrin 4
seed.compound:cpd03834 seedM:cpd03834	Precorrin 4 pre4 precorrin-4
CHEBI:57769 chebi:57769	precorrin-4 3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate precorrin-4 octaanion precorrin-4(8-)
CHEBI:16430 chebi:16430	precorrin-4 3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid 3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid Precorrin 4
chebi:14869 chebi:14873 chebi:26223 chebi:8373 biggM:M_pre4 keggC:M_C06407 seedM:M_cpd03834	secondary/obsolete/fantasy identifier