Structure Database (LMSD)

Systematic Name
3-O-(Rhaa1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080074
Formula
C56H92O27
Exact Mass
Calculate m/z
1196.582605
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)
KFCQAAFXMSJLHX-RHMZUCKFSA-N
InChi (Click to copy)
InChI=1S/C56H92O27/c1-20-12-33(61)56(73-18-20)21(2)34-29(83-56)14-27-25-7-6-23-13-24(8-10-54(23,4)26(25)9-11-55(27,34)5)75-51-43(70)40(67)45(32(17-59)78-51)79-53-48(47(38(65)31(16-58)77-53)81-49-41(68)36(63)28(60)19-72-49)82-52-44(71)46(37(64)30(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,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+,54+,55+,56+/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)[C@H](C)O4)[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)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)C[C@H]6O

Other Databases

PubChem CID
52931466

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 11
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 1078.73
Topological Polar Surface Area 428.70
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 5.00
Molar Refractivity 291.65

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Created at
-
Updated at
3rd Sep 2021