Structure Database (LMSD)

O H O H O OH HO HO O OH OH HO O O OH O H H
Common Name
Agavoside B
Systematic Name
3-O-(Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080078
Formula
C39H62O14
Exact Mass
Calculate m/z
754.41396
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
YEKZYRCPUZIPAI-FKPXPTAZSA-N
InChi (Click to copy)
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](CO)O1)[C@@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)C(=O)C[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

References

Other Databases

PubChem CID
52931470

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 8
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 704.80
Topological Polar Surface Area 222.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 5.20
Molar Refractivity 191.51

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Created at
-
Updated at
3rd Sep 2021