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calcitroate

Properties

Image

Occurences in reactions

MNX_ID

MNXM10864

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	6

formula

C₂₃H₃₃O₄

charge

-1

mass

373.23843

reference

chebi:58715

InChIKey

MBLYZRMZFUWLOZ-ZTIKAOTBSA-M

InChI

InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

SMILES

C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)[O-])C[C@@H](O)C[C@@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58715 chebi:58715	calcitroate (1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate
lipidmaps:LMST03020013 lipidmapsM:LMST03020013	1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid / calcitroic acid (5Z,7E)-(1S,3R)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic acid
SLM:000000482 slm:000000482	Calcitroate
kegg.compound:C18230 keggC:C18230	Calcitroic acid
bigg.metabolite:cca_d3 biggM:cca_d3	Calcitroic acid (D3)
seed.compound:cpd19497 seedM:cpd19497	Calcitroic acid calcitroate calcitroic acid
metacyc.compound:CPD-10578 metacycM:CPD-10578	calcitroate calcitroic acid
reactome:R-ALL-350159 reactomeM:R-ALL-350159 CHEBI:47828 chebi:47828	calcitroic acid (1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid 1alpha,3beta-dihydroxy-9,10-seco-24-nor-5,7,10(19)-cholatrien-23-oic acid 1alpha-Hydroxy-23-carboxytetranorvitamin D 1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid
biggM:M_cca_d3 keggC:M_C18230 seedM:M_cpd19497	secondary/obsolete/fantasy identifier