Structure Database (LMSD)

Common Name
Asprellic acid A
Systematic Name
3,27-di-O-trans-p-coumaroyl-3β,27-dihydroxy-olean-12-en-28-oic acid
Synonyms
LM ID
LMPR0104010037
Formula
C48H60O8
Exact Mass
Calculate m/z
764.42882
Status
Active
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]
Acyclic diterpenoids [PR010401]

String Representations

InChiKey (Click to copy)
YBOIBOWMTWFCEG-MVYRAAOISA-N
InChi (Click to copy)
InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@](C([C@H]1OC(=O)/C=C/C1C=CC(O)=CC=1)(C)C)(CC[C@]1([C@]3(COC(=O)/C=C/C4C=CC(O)=CC=4)CC[C@@]4(C(O)=O)CCC(C[C@@]4([H])C3=CC[C@]21[H])(C)C)C)[H]

Other Databases

CHEBI ID
65455
PubChem CID
6444290

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 7
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 769.28
Topological Polar Surface Area 130.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 10.72
Molar Refractivity 217.12

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Created at
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Updated at
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