In-Silico Structure Database (LMISSD)

H HO OH OH O N H H H O OH O OH H H H
Common Name
Asp-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-aspartic acid
LM ID
LMST0506A005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
523.314519
Formula
C28H45NO8
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

String Representations

InChiKey (Click to copy)
VMFFESMCXOCOIZ-BPKLFREESA-N
InChi (Click to copy)
InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20+,21-,22+,25+,27+,28-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CC(=O)O)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O

References

Other Databases