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Metenaticin A

CAT: 0013-GTR19279251-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279251-01Size:10 mg
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Description
Metenaticin A (Compound 8) is a polyketide compound and a secondary metabolite produced by microorganisms. It can be isolated from Streptomyces violaceoruber TU22.
CAS Number
866954-29-2
Smiles
O[C@@]12C=3C ([C@@] (C[C@H]1O[C@@H]4O[C@@H] (C) [C@@H] (O) CC4) (O[C@@H]2C) [H]) =C (O) C5=C (C3O) C (=O) C6=C (C5=O) [C@H] (O) [C@H] (CC (O) =O) O[C@H]6C
Molecular Formula
C28H32O13
Molecular Weight
576.55
Notes
For research use only.

Chemical Information

2-[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid

[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid has been reported in Streptomyces violaceoruber with data available.

CAS Number866954-29-2
PubChem CID178421289
IUPAC Name2-[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid
Molecular FormulaC28H32O13
Molecular Weight576.5
XLogP-0.4
Topological Polar Surface Area210
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity1150
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H]3C4=C([C@]2([C@H](O3)C)O)C(=C5C(=C4O)C(=O)C6=C(C5=O)[C@@H](O[C@H]([C@H]6O)CC(=O)O)C)O)O
InChI
InChI=1S/C28H32O13/c1-8-11(29)4-5-16(39-8)41-14-6-12-18-22(28(14,37)10(3)40-12)27(36)21-20(25(18)34)26(35)19-17(24(21)33)9(2)38-13(23(19)32)7-15(30)31/h8-14,16,23,29,32,34,36-37H,4-7H2,1-3H3,(H,30,31)/t8-,9-,10+,11-,12+,13-,14+,16-,23+,28+/m0/s1
InChIKey
SUKAAYNIZRVTQG-GTKDMZTBSA-N
Chemical Structure
2D Structure
2D structure of 2-[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid
CAS: 866954-29-2
CID: 178421289
Formula: C28H32O13
MW: 576.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.5
XLogP3-0.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass576.18429107
Monoisotopic Mass576.18429107
Topological Polar Surface Area210 Ų
Heavy Atom Count41
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-N16423Metenaticin A

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