Structure database (LMSD)

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LM IDLMST01070011
Common NameMethylprotodioscin
Systematic Name3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22-methoxy-(25R)-furost-5-ene-3β,26-
diol
Synonyms3-O-(α-l-rhamnopyranosyl-(1-2)-(α-L-rhamnopyranosyl-(1-4))-β-D-
glucopyranosyl)-26-O-(β-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3β,
26-diol
Exact Mass
1078.5924 (neutral)    Calculate m/z:
FormulaC53H90O22
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931428
InChIKeyJYDPLBGKMHEKGP-WGXJBTLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C53H90O22/c1-9-29-32(75-53(7,66-8)17-12-23(2)22-67-47-41(62)40(61)37(58
)33(20-54)71-47)19-31-28-11-10-26-18-27(13-15-51(26,5)30(28)14-16-52(29,31)6)70-
50-46(74-49-43(64)39(60)36(57)25(4)69-49)44(65)45(34(21-55)72-50)73-48-42(63)38(
59)35(56)24(3)68-48/h10,23-25,27-50,54-65H,9,11-22H2,1-8H3/t23-,24?,25?,27+,28-,
29+,30+,31+,32+,33?,34?,35+,36+,37-,38?,39?,40+,41?,42+,43+,44+,45-,46?,47-,48+,
49+,50-,51+,52-,53+/m1/s1
SMILES-
StatusActive
ReferencesThe Dioscorea genus: a review of bioactive steroid saponins
Marc Sautour, Anne-Claire Mitaine-Offer and Marie-Aleth Lacaille-Dubois
J Nat Med (2007) 61:91-101
Calculated physicochemical properties (?):
 Heavy Atoms75Rings8Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
1017.32Topological Polar
Surface Area
343.34Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
22
 logP6.90Molar
Refractivity
273.60