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α-conotoxin-GI

CAT: 0926-PP51208Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-PP51208Size:0.5 mg
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CAS Number
76862-65-2
Synonyms
H-ECCNPACGRHYSC-NH2
Controlled
No

Chemical Information

conotoxin GI

α-conotoxin GI has been reported in Conus geographus with data available.

CAS Number76862-65-2
PubChem CID25084484
IUPAC Name(4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-27-(2-amino-2-oxoethyl)-19-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid
Molecular FormulaC55H80N20O18S4
Molecular Weight1437.6
XLogP-10.1
Topological Polar Surface Area725
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count25
Rotatable Bond Count17
Heavy Atom Count97
Formal Charge0
Complexity2890
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCCN=C(N)N)CC3=CN=CN3)CC4=CC(=CC=C4)O)CO)C(=O)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C55H80N20O18S4/c1-25-44(83)72-36-21-95-97-22-37(73-45(84)29(56)9-10-42(80)81)52(91)74-38(51(90)69-33(16-40(57)78)54(93)75-12-4-8-39(75)53(92)65-25)23-96-94-20-35(43(58)82)71-50(89)34(19-76)70-48(87)31(14-26-5-2-6-28(77)13-26)67-49(88)32(15-27-17-61-24-64-27)68-47(86)30(7-3-11-62-55(59)60)66-41(79)18-63-46(36)85/h2,5-6,13,17,24-25,29-39,76-77H,3-4,7-12,14-16,18-23,56H2,1H3,(H2,57,78)(H2,58,82)(H,61,64)(H,63,85)(H,65,92)(H,66,79)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,89)(H,72,83)(H,73,84)(H,74,91)(H,80,81)(H4,59,60,62)/t25-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
CSUQNJQRLCOOSR-NAKBKFBQSA-N
Chemical Structure
2D Structure
2D structure of conotoxin GI
CAS: 76862-65-2
CID: 25084484
Formula: C55H80N20O18S4
MW: 1437.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1437.6
XLogP3-10.1
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count25
Rotatable Bond Count17
Exact Mass1436.48423048
Monoisotopic Mass1436.48423048
Topological Polar Surface Area725 Ų
Heavy Atom Count97
Formal Charge0
Complexity2890
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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