Structure Database (LMSD)

Common Name
16-O-deacetyl-16-epi-scalarolbutenolide
Systematic Name
(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-4,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-b]furan-2(4H)-one
Synonyms
  • Hyrtios sesterterpene 1
LM ID
LMPR0105060005
Formula
C25H38O4
Exact Mass
Calculate m/z
402.27701
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C25 isoprenoids (sesterterpenes) [PR0105]

String Representations

InChiKey (Click to copy)
WXBIVFTUNMFIEW-BIDUORLQSA-N
InChi (Click to copy)
InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)13-19(27)25(5)18(24)12-15(26)14-11-20(28)29-21(14)25/h11,15-19,21,26-27H,6-10,12-13H2,1-5H3/t15-,16-,17+,18-,19+,21-,23-,24+,25+/m0/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])C[C@@H](O)[C@@]4(C)[C@]([H])([C@]3(C)CC[C@@]2([H])C(C1)(C)C)C[C@H](O)C1=CC(=O)O[C@H]41)C

Other Databases

CHEBI ID
66061
PubChem CID
10476244

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 409.14
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.10
Molar Refractivity 112.40

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Created at
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Updated at
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