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03F : Summary
Code
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03F
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One-letter code
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X
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Molecule name
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(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
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Synonyms
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N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
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Systematic names
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Formula
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C42 H79 N O8
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Formal charge
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0
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Molecular weight
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726.079 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC |
SMILES
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CACTVS |
3.370 |
CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O |
Canonical SMILES
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CACTVS |
3.370 |
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O |
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IUPAC InChI | InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 |
IUPAC InChI key | MVGFIPNJBNBHNC-HVFXMTMESA-N |
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wwPDB Information |
Atom count
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130 (51 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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2011-08-21
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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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