Structure Database (LMSD)

HO H H H N H H
Common Name
Demissidine
Systematic Name
solanidan-3β-ol
Synonyms
LM ID
LMST01150001
Formula
C27H45NO
Exact Mass
Calculate m/z
399.350114
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Solanidines and alkaloid derivatives [ST0115]

String Representations

InChiKey (Click to copy)
JALVTHFTYRPDMB-HRRTYWNUSA-N
InChi (Click to copy)
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
166814
PubChem CID
101379

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 421.29
Topological Polar Surface Area 23.47
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.88
Molar Refractivity 120.48

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Updated at
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