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Thymolphthalein monophosphate

PropertiesImage
MNX_IDMNXM169239 Image of MNXM169239
referencesabiorkM:23146
formulaC28H31O7P
global charge0
mol weight510.523
InChIKeyJWBPMLSZYOGYFD-UHFFFAOYSA-N
InChIInChI=1S/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)
SMILESCC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O)C=C2C)OC(=O)C2=CC=CC=C21
MNX internals
InChI (mnx)InChI=1/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)/t28? Image of MNXM169239
SMILES (mnx)[CH3:1][CH:15]([CH3:2])[C:20]1=[C:25]([OH:29])[CH:11]=[C:17]([CH3:5])[C:23]([C:28]2([C:24]3=[CH:14][C:21]([CH:16]([CH3:3])[CH3:4])=[C:26]([O:35][P:36]([OH:31])([OH:32])=[O:33])[CH:12]=[C:18]3[CH3:6])[C:22]3=[CH:10][CH:8]=[CH:7][CH:9]=[C:19]3[C:27](=[O:30])[O:34]2)=[CH:13]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
IdentifierDescription

sabiork.compound:23146
sabiorkM:23146
JWBPMLSZYOGYFD-UHFFFAOYSA-N 		Thymolphthalein monophosphate
hmdb:HMDB0244263
JWBPMLSZYOGYFD-UHFFFAOYSA-N 		1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-
(4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenoxy)phosphonic acid
4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenoxyphosphonic acid
Thymolphthalein monophosphate
Thymolphthalein monophosphate, disodium salt
Thymolphthalein monophosphate, magnesium salt
Thymolphthalein monophosphate, magnesium, sodium salt (2:1:4)
Thymolphthalein monophosphate, monomagnesium salt
Thymolphthalein monophosphate, sodium salt