Structure Database (LMSD)

Common Name
Isograyanotoxin II
Systematic Name
Synonyms
LM ID
LMPR0104180002
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Leucothol and grayanotoxane diterpenoids [PR010418]

String Representations

InChiKey (Click to copy)
LLNZGRNLXLQFAC-KLKQSVAXSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h12-16,21-25H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,18-,19+,20+/m1/s1
SMILES (Click to copy)
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@@H](O)C[C@@]4([H])C(C)=C3CC1)[C@@H]2O

Other Databases

CHEBI ID
140138
PubChem CID
14060932

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 346.43
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 2.55
Molar Refractivity 95.13

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Created at
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Updated at
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