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English
danicalipin A
chemical compound
(+)-danicalipin A
[(7R,8S,9S,10R,12S)-7,8,10,12,21,21-hexachloro-22-sulfooxydocosan-9-yl] hydrogen sulfate
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Statements
instance of
type of chemical entity
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subclass of
chlorosulfolipid
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2,2,11,13,15,16-Hexachloro-docosane-1,14-disulfate
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chemical structure
Danicalipin A.svg
1,550 × 340; 24 KB
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mass
706.0295763199999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₂H₄₀Cl₆O₈S₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCCCCCC(C(C(C(CC(CCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl
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isomeric SMILES
CCCCCC[C@H]([C@H]([C@H]([C@@H](C[C@H](CCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl
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Identifiers
InChI
InChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)(H,32,33,34)/t17-,18+,19+,20+,21-/m0/s1
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InChIKey
PWBCODFOAWWVMF-QSUVIHHLSA-N
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CAS Registry Number
1174901-86-0
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PubChem CID
44156420
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matched by identifier from
InChIKey
InChIKey
PWBCODFOAWWVMF-QSUVIHHLSA-N
UniChem compound ID
32434825
1 reference
stated in
UniChem
UNII
L88T1NK1NQ
1 reference
matched by identifier from
InChIKey
InChIKey
PWBCODFOAWWVMF-QSUVIHHLSA-N
LIPID MAPS ID
LMFA00000051
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
16 August 2022
InChIKey
PWBCODFOAWWVMF-QSUVIHHLSA-N
based on heuristic
InChIKey match
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