Structure Database (LMSD)

Common Name
Protopanaxadiol
Systematic Name
24-Dammarene-3β,12β-20S-triol
Synonyms
LM ID
LMPR0106080003
Formula
C30H52O3
Exact Mass
Calculate m/z
460.391645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Dammarane triterpenoids [PR010608]

String Representations

InChiKey (Click to copy)
PYXFVCFISTUSOO-VUFVRDRTSA-N
InChi (Click to copy)
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@@](O)(C)CC/C=C(\C)/C)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O

Other Databases

Wikipedia
Protopanaxadiol
CHEBI ID
76237
PubChem CID
9920281
Cayman ID
25052

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 501.85
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.36
Molar Refractivity 137.22

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Created at
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Updated at
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