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calcitroate

PropertiesImage
MNX_IDMNXM10864 Image of MNXM10864
referencechebi:58715
formulaC23H33O4
global charge-1
mol weight373.513
InChIKeyMBLYZRMZFUWLOZ-ZTIKAOTBSA-M
InChIInChI=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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(=O)[O-])CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/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)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 Image of MNXM10864
SMILES (mnx)[CH3:1][C@H:14]([CH2:11][C:22](=[O:26])[OH:27])[C@H:19]1[CH2:8][CH2:9][C@H:20]2/[C:16](=[CH:6]/[CH:7]=[C:17]3/[CH2:12][C@@H:18]([OH:24])[CH2:13][C@H:21]([OH:25])[C:15]3=[CH2:2])[CH2:5][CH2:4][CH2:10][C@:23]12[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58715
chebi:58715
MBLYZRMZFUWLOZ-ZTIKAOTBSA-M 		calcitroate
(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate

lipidmaps:LMST03020013
lipidmapsM:LMST03020013
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N 		1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid
(5Z,7E)-(1S,3R)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic acid
calcitroic acid

SLM:000000482
slm:000000482
MBLYZRMZFUWLOZ-VFZSZEAOSA-M 		Calcitroate

vmhM:cca_d3
vmhmetabolite:cca_d3
MBLYZRMZFUWLOZ-ZTIKAOTBSA-M 		Calcitroic Acid (D3)

kegg.compound:C18230
keggC:C18230
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N 		Calcitroic acid

bigg.metabolite:cca_d3
biggM:cca_d3
MBLYZRMZFUWLOZ-ZTIKAOTBSA-M 		Calcitroic acid (D3)

seed.compound:cpd19497
seedM:cpd19497
MBLYZRMZFUWLOZ-ZTIKAOTBSA-M 		Calcitroic acid
calcitroate
calcitroic acid

metacyc.compound:CPD-10578
metacycM:CPD-10578
MBLYZRMZFUWLOZ-ZTIKAOTBSA-M 		calcitroate
calcitroic acid

reactome:R-ALL-350159
reactomeM:R-ALL-350159
CHEBI:47828
chebi:47828
MBLYZRMZFUWLOZ-ZTIKAOTBSA-N 		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
vmhM:M_cca_d3 		secondary/obsolete/fantasy identifier