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PD 113271

CAT: 0013-GTR19196816-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196816-03Size:25 mg
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Description
PD 113271
CAS Number
87860-38-6
Smiles
[C@H] ([C@] (/C=C/[C@H]1C (O) C=CC (=O) O1) (C) O) (C[C@H] (/C=C\C=C/C=C/CO) O) OP (=O) (O) O
Molecular Formula
C19H27O10P
Molecular Weight
446.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PD 113271

from Streptomyces pulveraceus; structure given in second source

CAS Number87860-38-6
PubChem CID6439824
IUPAC Name[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
Molecular FormulaC19H27O10P
Molecular Weight446.4
XLogP-1.6
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity750
SMILES
CC(/C=C/C1C(C=CC(=O)O1)O)(C(CC(/C=C/C=C/C=C/CO)O)OP(=O)(O)O)O
InChI
InChI=1S/C19H27O10P/c1-19(24,11-10-16-15(22)8-9-18(23)28-16)17(29-30(25,26)27)13-14(21)7-5-3-2-4-6-12-20/h2-11,14-17,20-22,24H,12-13H2,1H3,(H2,25,26,27)/b3-2+,6-4+,7-5+,11-10+
InChIKey
JIAYUFWCNLGCTK-IGICQAMHSA-N
Chemical Structure
2D Structure
2D structure of PD 113271
CAS: 87860-38-6
CID: 6439824
Formula: C19H27O10P
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP3-1.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass446.13418405
Monoisotopic Mass446.13418405
Topological Polar Surface Area174 Ų
Heavy Atom Count30
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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