Structure Database (LMSD)

Common Name
12-O-acetyl-16-O-deacetyl-16-epi-scalarobutenolide
Systematic Name
(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-4-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-13-yl acetate
Synonyms
LM ID
LMPR0105060004
Formula
C27H40O5
Exact Mass
Calculate m/z
444.287575
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)
TUHLUXIESILORF-ZWRXBZFVSA-N
InChi (Click to copy)
InChI=1S/C27H40O5/c1-15(28)31-21-14-19-25(4)10-7-9-24(2,3)18(25)8-11-26(19,5)20-13-17(29)16-12-22(30)32-23(16)27(20,21)6/h12,17-21,23,29H,7-11,13-14H2,1-6H3/t17-,18-,19+,20-,21+,23-,25-,26+,27+/m0/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])C[C@@H](OC(C)=O)[C@@]4([C@@]5([H])OC(=O)C=C5[C@H](C[C@@]4([H])[C@]3(C)CC[C@@]2([H])C(C)(C1)C)O)C)C

Other Databases

CHEBI ID
65366
PubChem CID
10765720

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 449.89
Topological Polar Surface Area 74.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.67
Molar Refractivity 121.95

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Created at
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Updated at
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