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Borrelidin

CAT: 0127-BIB3043-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BIB3043-02Size:5 mg
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CAS Number
7184-60-3
Synonyms
Treponemycin, Cyclopentanecarboxylic acid
MDL Number
MFCD08276914
Smiles
C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H](C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(=O)O
Storage Conditions
Store at -20°C
Notes
From Streptomyces sp

Chemical Information

Borrelidin

Borrelidin has been reported in Streptomyces coelicoflavus, Streptomyces heilongjiangensis, and other organisms with data available.

CAS Number7184-60-3
PubChem CID6436801
IUPAC Nametrans-(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Molecular FormulaC28H43NO6
Molecular Weight489.6
XLogP5.6
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity827
SMILES
C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\C=C\C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
InChI
InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
InChIKey
OJCKRNPLOZHAOU-UGKRXNSESA-N
Chemical Structure
2D Structure
2D structure of Borrelidin
CAS: 7184-60-3
CID: 6436801
Formula: C28H43NO6
MW: 489.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.6
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass489.30903809
Monoisotopic Mass489.30903809
Topological Polar Surface Area128 Ų
Heavy Atom Count35
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
254805Borrelidin
207093-01Borrelidin (Treponemycin, U 78548, C2989)
MBS651415-01Borrelidin (Treponemycin, Antibiotic U 78548, Antibiotic C2989)
TBI1399-1MGBorrelidin, Threonyl-tRNA synthase inhibitor; Angiogenesis inhibitor

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