Structure Database (LMSD)

Common Name
Sebiferumnin K
Systematic Name
ent-2,13-dihydroxy-atis-1,16(17)-dien-3,14-dione
Synonyms
LM ID
LMPR0104150010
Status
Active
Exact Mass
Calculate m/z
330.18311
Formula
C20H26O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

String Representations

InChiKey (Click to copy)
HHBVERULRFFHAG-IZIVTLEVSA-N
InChi (Click to copy)
InChI=1S/C20H26O4/c1-10-8-20-6-5-13-18(2,3)16(23)12(21)9-19(13,4)14(20)7-11(10)15(22)17(20)24/h9,11,13-15,21-22H,1,5-8H2,2-4H3/t11-,13+,14-,15+,19+,20-/m0/s1
SMILES (Click to copy)
C1(=O)C(O)=C[C@@]2(C)[C@]3([H])C[C@@H]4[C@@H](O)C(=O)[C@]3(CC4=C)CC[C@]2([H])[C@@]1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Triadica sebifera (#139772)
Magnoliopsida (#3398)
Two new ent-atisane diterpenes from Sapium sebiferum.,
J Asian Nat Prod Res, 2020
Pubmed ID: 31552756

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 325.92
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.25
Molar Refractivity 89.64

Admin

Created at
9th Jul 2020
Updated at
9th Jul 2020