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Melilotoside C

PropertiesImage
MNX_IDMNXM127765 Image of MNXM127765
referencechebi:192178
formulaC47H78O16
global charge0
mol weight899.125
InChIKeyHSIIGHDIPGINSY-UHFFFAOYSA-N
InChIInChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3
SMILESCC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OCC(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3/t22?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?,47? Image of MNXM127765
SMILES (mnx)[CH3:1][CH:22]1[CH:31]([OH:52])[CH:34]([OH:55])[CH:36]([OH:57])[CH:39]([O:62][CH:38]2[CH:35]([OH:56])[CH:33]([OH:54])[CH:26]([CH2:19][OH:48])[O:60][CH:41]2[O:63][CH:37]2[CH:32]([OH:53])[CH:25]([OH:50])[CH2:20][O:58][CH:40]2[O:61][CH:30]2[CH2:12][CH2:13][C:44]3([CH3:5])[CH:27]([CH2:11][CH2:14][C:47]4([CH3:8])[CH:28]3[CH2:10][CH:9]=[C:23]3[CH:24]5[CH2:17][C:42]([CH3:2])([CH3:3])[CH2:18][CH:29]([OH:51])[C:43]5([CH3:4])[CH2:15][CH2:16][C:46]34[CH3:7])[C:45]2([CH3:6])[CH2:21][OH:49])[O:59]1
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:192178
chebi:192178
HSIIGHDIPGINSY-UHFFFAOYSA-N 		Melilotoside C
2-[2-[4,5-dihydroxy-2-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
hmdb:HMDB0041466
HSIIGHDIPGINSY-UHFFFAOYSA-N 		Melilotoside C
2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
5-bromo-6-Methyl-2-pyridinamine
5-bromo-6-Methylpyridin-2-amine
5-bromo-6-Methylpyridin-2-ylamine
6-amino-3-bromo-2-Methylpyridine
6-amino-3-bromo-2-Picoline

hmdb:HMDB41466 		secondary/obsolete/fantasy identifier