Structure Database (LMSD)

Systematic Name
3-O-(Xylb1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-12-oxo-5α-spirostan-3β-ol
Synonyms
LM ID
LMST01080085
Formula
C57H94O27
Exact Mass
Calculate m/z
1210.598255
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)
MFJOPTACMIVEQX-SHYJAFBNSA-N
InChi (Click to copy)
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)41(68)46(33(19-61)79-51)80-52-45(72)48(38(65)32(18-60)76-52)82-54-49(40(67)36(63)30(16-58)78-54)83-53-44(71)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,57-/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]3[C@H](O[C@H]4[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[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@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)CC6

Other Databases

PubChem CID
52931477

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 11
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 1096.03
Topological Polar Surface Area 428.70
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 5.39
Molar Refractivity 296.27

Admin

Created at
-
Updated at
13th Sep 2021