Marvin  06131310572D          

 46 52  0  0  0  0            999 V2000
   10.1062   -4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918   -5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918   -5.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1062   -6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -5.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5352   -4.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5352   -6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496   -5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496   -5.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2496   -3.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   -3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641   -3.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9641   -4.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8042   -4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535   -4.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2014   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7343   -3.5052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0276   -3.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9954   -3.0367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7099   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9954   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7099   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4243   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4243   -2.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1388   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9879   -2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8368   -4.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5208   -4.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641   -5.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496   -4.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   -5.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -5.8634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9628   -5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -4.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5339   -5.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5339   -5.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2484   -6.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8195   -6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -3.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -7.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -4.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773   -6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 18 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 16  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 18 29  1  6  0  0  0
 14 30  1  6  0  0  0
 13 31  1  1  0  0  0
  6 32  1  1  0  0  0
  3 46  1  1  0  0  0
 10 33  1  1  0  0  0
  7 34  1  6  0  0  0
 40 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  1  0  0  0
 37 42  1  1  0  0  0
 42 43  1  0  0  0  0
 40 44  1  6  0  0  0
 38 45  1  6  0  0  0
 35 46  1  1  0  0  0
M  END
> <ID>
CHEBI:74020

> <NAME>
diosgenin 3-O-beta-D-glucoside

> <DEFINITION>
A sterol 3-β-D-glucoside having diosgenin as the sterol component.

> <STAR>
3

> <SYNONYM>
Diosgenin glucoside; diosgenin 3-O-beta-D-glucoside; diosgenin 3-beta-D-glucoside; collettiside I; 3-O-(Glcbeta)-(25R)-spirost-5en-3beta-ol; (3beta,25R)-spirost-5-en-3-yl beta-D-glucopyranoside; (25R)-spirost-5-en-3beta-ol 3-O-beta-D-glucopyranoside; (25R)-3beta-(beta-D-Glucopyranosyloxy)spirost-5-ene

> <IUPAC_NAME>
(25R)-spirost-5-en-3beta-yl beta-D-glucopyranoside

> <INN>
disoglusidum; disoglusido; disogluside

> <FORMULA>
C33H52O8

> <MASS>
576.76120

> <MONOISOTOPIC_MASS>
576.36622

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1

> <INCHIKEY>
WXMARHKAXWRNDM-GAMIEDRGSA-N

> <CAS_REGISTRY_NUMBER>
14144-06-0

> <REAXYS_REGISTRY_NUMBER>
70308

> <CHEMIDPLUS>
14144-06-0

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01080092

> <PUBMED_CITATION>
16079518; 20622501

$$$$