Structure Database (LMSD)

Common Name
3-Acetyl-1-tigloylazadirachtinin
Systematic Name
Synonyms
LM ID
LMPR0106100002
Formula
C35H44O16
Exact Mass
Calculate m/z
720.26294
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Apotirucallane triterpenoids [PR010610]

String Representations

InChiKey (Click to copy)
PRHIFRRGZHSCGI-WKVRWLKDSA-N
InChi (Click to copy)
InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1
SMILES (Click to copy)
[C@]12([C@]3(C)[C@H](O[C@]1(C)[C@H]1C[C@@H]2O[C@@]2([H])[C@]1(O)C=CO2)[C@@]1([H])[C@@]2([H])[C@@](CO1)(C(=O)OC)[C@@H](C[C@H](OC(=O)/C(/C)=C/C)[C@]12CO[C@](O)(C(=O)OC)[C@@]31[H])OC(=O)C)O

Other Databases

KEGG ID
C11047
CHEBI ID
1442
PubChem CID
5281876

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 8
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 639.98
Topological Polar Surface Area 222.39
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 3.23
Molar Refractivity 170.38

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Created at
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Updated at
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