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0AS : Summary
Code
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0AS
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One-letter code
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X
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Molecule name
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asiatic acid
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Synonyms
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(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid
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Systematic names
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Formula
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C30 H48 O5
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Formal charge
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0
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Molecular weight
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488.699 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5 |
SMILES
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CACTVS |
3.341 |
C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
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IUPAC InChI | InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 |
IUPAC InChI key | JXSVIVRDWWRQRT-UYDOISQJSA-N |
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wwPDB Information |
Atom count
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83 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-08-06
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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