MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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salvianin

	Properties	Image
MNX_ID	MNXM1372544
reference	chebi:71606
formula	C₄₂H₃₈O₂₄
global charge	-2
mol weight	926.742
InChIKey	PJBHNEIXNNZROX-QBMVVDGVSA-L
InChI	InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES	O=C([O-])CC(=O)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC=C(O)C=C4)=[O+]C3=CC([O-])=C2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/b8-2?/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:7][C:22]([OH:45])=[C:23]([OH:46])[CH:9]=[C:17]1[CH:2]=[CH:8][C:31]([O-:51])=[O+:59][CH2:15][C@@H:27]1[C@@H:34]([OH:54])[C@H:35]([OH:55])[C@@H:37]([OH:57])[C@H:41]([O:63][C:26]2=[CH:12][C:21]3=[C:24]([CH:10]=[C:20]([OH:44])[CH:11]=[C:25]3[O:62][C@H:42]3[C@H:38]([OH:58])[C@@H:36]([OH:56])[C@H:40]([O:66][C:33]([CH2:14][C:30](=[O:49])[OH:50])=[O:53])[C@@H:28]([CH2:16][O:60][C:32]([CH2:13][C:29](=[O:47])[OH:48])=[O:52])[O:65]3)[O:61][C:39]2=[C:18]2[CH:3]=[CH:5][C:19](=[O:43])[CH:6]=[CH:4]2)[O:64]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:71606 chebi:71606 PJBHNEIXNNZROX-QBMVVDGVSA-L	salvianin 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 4,6-bis-O-(carboxylatoacetyl)-beta-D-glucopyranoside salvianin(2-)
sabiork.compound:14678 sabiorkM:14678 kegg.compound:C12647 keggC:C12647 PJBHNEIXNNZROX-QBMVVDGVSA-O	Salvianin
lipidmaps:LMPK12010449 lipidmapsM:LMPK12010449 PJBHNEIXNNZROX-QBMVVDGVSA-O	Salvianin Pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)
CHEBI:32115 chebi:32115 PJBHNEIXNNZROX-QBMVVDGVSA-O	salvianin 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside Salvianin pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)
metacyc.compound:CPD-7142 metacycM:CPD-7142 PJBHNEIXNNZROX-QBMVVDGVSA-L	salvianin pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O--(4,6-di-O-malonyl-beta-D-glucoside)
keggC:M_C12647	secondary/obsolete/fantasy identifier