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CBW : Summary
Code
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CBW
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One-letter code
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X
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Molecule name
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(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
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Systematic names
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Formula
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C30 H46 O4
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Formal charge
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0
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Molecular weight
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470.684 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)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5 |
SMILES
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CACTVS |
3.352 |
CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
Canonical SMILES
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CACTVS |
3.352 |
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C |
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IUPAC InChI | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 |
IUPAC InChI key | MPDGHEJMBKOTSU-YKLVYJNSSA-N |
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wwPDB Information |
Atom count
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80 (34 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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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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2008-11-30
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Last modified at
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2011-06-04
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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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