Search MNXref
 Feedback

Hovenidulcioside B1

PropertiesImage
MNX_IDMNXM126554 Image of MNXM126554
referencechebi:197053
formulaC44H70O16
global charge0
mol weight855.028
InChIKeyCMTXBVHDOWHMEA-AGGDBPHMSA-N
InChIInChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3/t20-,21-,22+,24+,25-,26+,27-,28+,29-,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
SMILESCC(=O)O[C@@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2
MNX internals
InChI (mnx)InChI=1/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3/t20-,21-,22+,24+,25-,26+,27-,28+,29-,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1 Image of MNXM126554
SMILES (mnx)[CH3:1][C@@H:20]1[CH2:15][C@@H:24]([CH2:16][C@@H:26]([C@H:21]([CH3:2])[C@H:25]2[CH2:9][CH2:10][C@@H:29]3[C@@:42]4([CH3:7])[CH2:13][CH2:12][C@H:30]([O:59][C@H:40]5[C@H:37]([O:60][C@H:39]6[C@H:36]([OH:52])[C@H:34]([OH:50])[C@@H:32]([OH:48])[C@H:22]([CH3:3])[O:55]6)[C@@H:35]([OH:51])[C@H:33]([OH:49])[C@@H:27]([CH2:18][OH:45])[O:58]5)[C:41]([CH3:5])([CH3:6])[C@@H:28]4[CH2:11][CH2:14][C@@:43]3([CH3:8])[C@:44]23[CH2:17][C:31](=[O:47])[O:54][CH2:19]3)[O:56][C:23]([CH3:4])=[O:46])[O:57][C:38]1=[O:53]
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:197053
chebi:197053
CMTXBVHDOWHMEA-AGGDBPHMSA-N 		Hovenidulcioside B1
[(2S,3R)-3-[(1S,2R,4aR,4bR,7S,8aR,10aR)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl] acetate
hmdb:HMDB0041548
CMTXBVHDOWHMEA-UHFFFAOYSA-N 		Hovenidulcioside B1
3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate
3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate
3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetic acid

hmdb:HMDB41548 		secondary/obsolete/fantasy identifier