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28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide]

PropertiesImage
MNX_IDMNXM117094 Image of MNXM117094
referencehmdb:HMDB0036985
formulaC66H104O31
global charge0
mol weight1393.527
InChIKeyBMXDKWQTQUHZDL-UHFFFAOYSA-N
InChIInChI=1S/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)
SMILESCCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C(=O)OC)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)/t26?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,54?,55?,56?,57?,58?,61?,62?,63?,64?,65?,66? Image of MNXM117094
SMILES (mnx)[CH3:1][CH2:11][CH:26]([CH3:2])[C:53](=[O:83])[O:92][CH:47]1[CH:28]([CH3:4])[O:88][CH:58]([O:97][C:60]([C:66]23[CH2:20][CH2:18][C:61]([CH3:5])([C:59](=[O:84])[O:86][CH3:10])[CH2:22][CH:30]2[C:29]2=[CH:12][CH2:13][CH:34]4[C:62]5([CH3:6])[CH2:16][CH2:15][CH:35]([O:91][CH:57]6[CH:49]([O:94][CH:55]7[CH:45]([OH:79])[CH:40]([OH:74])[CH:37]([OH:71])[CH:31]([CH2:23][OH:67])[O:89]7)[CH:43]([OH:77])[CH:42]([OH:76])[CH:48]([C:52](=[O:81])[OH:82])[O:93]6)[C:63]([CH3:7])([CH2:25][OH:69])[CH:33]5[CH2:14][CH2:17][C:65]4([CH3:9])[C:64]2([CH3:8])[CH2:19][CH2:21]3)=[O:85])[CH:51]([O:96][CH:54]2[CH:44]([OH:78])[CH:39]([OH:73])[CH:36]([OH:70])[CH:27]([CH3:3])[O:87]2)[CH:50]1[O:95][CH:56]1[CH:46]([OH:80])[CH:41]([OH:75])[CH:38]([OH:72])[CH:32]([CH2:24][OH:68])[O:90]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
hmdb:HMDB0036985
BMXDKWQTQUHZDL-UHFFFAOYSA-N 		28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide]
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioic acid 3-[galactosyl-(1->2)-glucuronide]
3,4-Dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

hmdb:HMDB36985 		secondary/obsolete/fantasy identifier