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ZGA : Summary
Code 
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ZGA
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One-letter code
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X
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Molecule name
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Zaragozic acid A
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Synonyms
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(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-eno
yl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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Systematic names
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Formula
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C35 H46 O14
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Formal charge
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0
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Molecular weight
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690.731 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
O=C(O)C1(O)C(OC2(OC1(C(=O)O)C(OC(=O)/C=C/C(C)CC(C)CC)C2O)CCC(=C)\C(OC(=O)C)C(C)Cc3ccccc3)C(=O)O |
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SMILES
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CACTVS |
3.370 |
CC[CH](C)C[CH](C)C=CC(=O)O[CH]1[CH](O)[C]2(CCC(=C)[CH](OC(C)=O)[CH](C)Cc3ccccc3)O[CH](C(O)=O)[C](O)(C(O)=O)[C]1(O2)C(O)=O |
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SMILES
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OpenEye OEToolkits |
1.7.2 |
CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)Cc3ccccc3)OC(=O)C)O |
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Canonical SMILES
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CACTVS |
3.370 |
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)Cc3ccccc3)OC(=O)C)O |
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IUPAC InChI | InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1 |
IUPAC InChI key | DFKDOZMCHOGOBR-NCSQYGPNSA-N |
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wwPDB Information |
Atom count
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95 (49 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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2011-10-27
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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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Protein Data Bank 
