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Laticauda semifasciata III

HCID 129010952
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Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
79955-79-6
Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N5CCC[C@H]5C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC4=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C3=O)[C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3
InChIKey
VLKWCUBWIFHGLB-GFYSSRGUSA-N
Molecular formula
C305H458N86O100S10
Average molar mass
7,250 g/mol
Monoisotopic mass
7,245.0604026

Overview

neurotoxic protein in the venom of sea snake Laticauda semifasciata

Names & identifiers

Preferred name
Laticauda semifasciata III
IUPAC
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,17S,20S,26S,29S,32S,35S,38S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,19R,21aS,22S,24aS,25S,28S,31R,34S,37S,40S,46S,49S,52S,55S,58S,64R,69R,72S,75S,78S,81S,84S,87S,93S,96S,99S)-10,46-bis(4-aminobutyl)-2a-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-22,93-bis(2-amino-2-oxoethyl)-15a,75-bis(3-amino-3-oxopropyl)-58-benzyl-9a-[(2S)-butan-2-yl]-40-(3-carbamimidamidopropyl)-12a,55-bis(2-carboxyethyl)-81-(carboxymethyl)-72,78-bis[(1R)-1-hydroxyethyl]-13,21a,34,37-tetrakis(hydroxymethyl)-4,99-bis[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-16,28-bis(1H-indol-3-ylmethyl)-25-methyl-52,96-bis(2-methylpropyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,23a,26,29,29a,32,35,38,41,44,47,50,53,56,59,62,71,74,77,80,83,86,92,95,98-octatriacontaoxo-7,49-di(propan-2-yl)-4a,5a,31a,32a,66,67-hexathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,27,28a,30,33,36,39,42,45,48,51,54,57,60,63,70,73,76,79,82,85,91,94,97-octatriacontazapentacyclo[67.37.23.419,31.087,91.0124,128]tritriacontahectane-64-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-11-(4-aminobutyl)-29-(2-amino-2-oxoethyl)-14-[(2S)-butan-2-yl]-17-(2-carboxyethyl)-20,26-bis[(1R)-1-hydroxyethyl]-35-(hydroxymethyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-32-propan-2-yl-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-8-carbonyl]amino]-7-(4-aminobutyl)-10-(carboxymethyl)-16-(hydroxymethyl)-13-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
English name
Laticauda semifasciata III
Molecular formula
C305H458N86O100S10
Molecular weight
7250.06622

Names & synonyms

Laticauda semifasciata III79955-79-6RefChem:924546LS-IIINeurotoxin III (Laticauda semifasciata)Long neurotoxin LSIII, Laticauda semifasciata

Database identifiers

CAS
79955-79-6
PubChem CID
129010952

Properties

Computed structural properties

XLogP
-32.4
Topological polar surface area
3,250 Ų
Hydrogen bond donors
103
Hydrogen bond acceptors
118
Rotatable bonds
154
Heavy atoms
501
Formal charge
0
Complexity
19,100

Related reactions

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Compound notes

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