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p-HBAD-II

PropertiesImage
MNX_IDMNXM168767 Image of MNXM168767
referencemetacycM:CPD-18619
formulaC30H46O15
global charge0
mol weight646.683
InChIKeyYMXBUWJSZJTWMA-XXBDVHNYSA-N
InChIInChI=1S/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1
SMILESCOC(=O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)C=C1
MNX internals
InChI (mnx)InChI=1/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1 Image of MNXM168767
SMILES (mnx)[CH3:1][C@H:13]1[C@H:18]([OH:31])[C@@H:22]([O:44][C@H:30]2[C@@H:26]([O:38][CH3:7])[C@H:24]([O:36][CH3:5])[C@H:21]([O:35][CH3:4])[C@H:15]([CH3:3])[O:42]2)[C@@H:20]([OH:33])[C@H:28]([O:45][C@@H:23]2[C@@H:19]([OH:32])[C@H:14]([CH3:2])[O:41][C@@H:29]([O:43][C:17]3=[CH:12][CH:10]=[C:16]([C:27](=[O:34])[O:39][CH3:8])[CH:9]=[CH:11]3)[C@@H:25]2[O:37][CH3:6])[O:40]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

metacyc.compound:CPD-18619
metacycM:CPD-18619
YMXBUWJSZJTWMA-XXBDVHNYSA-N 		p-HBAD-II
O-methyl-4-O-[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate
O-methyl-4-O-triglycosyl-hydroxybenzoate (ambiguous)

seed.compound:cpd35076
seedM:cpd35076
YMXBUWJSZJTWMA-XXBDVHNYSA-N 		O-methyl-4-O-[2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl]-hydroxybenzoate
O-methyl-4-O-triglycosyl-hydroxybenzoate (ambiguous)
p-HBAD-II

seedM:M_cpd35076 		secondary/obsolete/fantasy identifier