Structure Database (LMSD)

Systematic Name
3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080084
Formula
C55H88O27
Exact Mass
Calculate m/z
1180.551305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
VRHRSSKYXDMEDI-LBUHHRECSA-N
InChi (Click to copy)
InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/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]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[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

Other Databases

PubChem CID
52931476

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 11
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 1058.79
Topological Polar Surface Area 425.54
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 27
logP 4.53
Molar Refractivity 285.52

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Created at
-
Updated at
3rd Sep 2021