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Phyllanthusol A

PropertiesImage
MNX_IDMNXM129636 Image of MNXM129636
referencechebi:191828
formulaC35H49NO19
global charge0
mol weight787.765
InChIKeySOPCBMVDCMSEPI-UHFFFAOYSA-N
InChIInChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)
SMILESCC(=O)NC1C(OC2C(OC(=O)C3CC(O)C4(O)C(C3)OC3(CC(OC(=O)C5=CC=C(O)C=C5)C(C)CO3)C4O)CC(O)C(O)C2O)OC(CO)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/t13?,16?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34?,35? Image of MNXM129636
SMILES (mnx)[CH3:1][CH:13]1[CH2:12][O:50][C:34]2([CH2:10][CH:20]1[O:52][C:30]([C:15]1=[CH:4][CH:6]=[C:17]([OH:39])[CH:5]=[CH:3]1)=[O:46])[CH:33]([OH:48])[C:35]1([OH:49])[CH:22]([OH:41])[CH2:7][CH:16]([C:31](=[O:47])[O:51][CH:19]3[CH2:9][CH:18]([OH:40])[CH:25]([OH:42])[CH:28]([OH:45])[CH:29]3[O:54][CH:32]3[CH:24]([N:36]=[C:14]([CH3:2])[OH:38])[CH:27]([OH:44])[CH:26]([OH:43])[CH:21]([CH2:11][OH:37])[O:53]3)[CH2:8][CH:23]1[O:55]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:191828
chebi:191828
SOPCBMVDCMSEPI-UHFFFAOYSA-N 		Phyllanthusol A
[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxycyclohexyl] 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzouran-2,2'-oxane]-6-carboxylate
hmdb:HMDB0035942
SOPCBMVDCMSEPI-UHFFFAOYSA-N 		Phyllanthusol A
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate
N-{2-[(6-{[3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidate

hmdb:HMDB35942 		secondary/obsolete/fantasy identifier