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Histone H3 (1-20)

CAT: 0121-4034554.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0121-4034554.0500Size:0.5 mg
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CAS Number
380598-30-1
Specifications
H-7796.0500
Synonyms
H3 (1-20)
Sequence
H-Ala-Arg-Thr-Lys-Gln-Thr-Ala-Arg-Lys-Ser-Thr-Gly-Gly-Lys-Ala-Pro-Arg-Lys-Gln-Leu-OH
Molecular Formula
C₉₁H₁₆₇N₃₅O₂₇
Molecular Weight
2183.55
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Histone H3 (1-20) Trifluoroacetate
CAS Number380598-30-1
PubChem CID145707668
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC93H168F3N35O29
Molecular Weight2297.5
Topological Polar Surface Area1100
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count40
Rotatable Bond Count81
Heavy Atom Count160
Formal Charge0
Complexity4670
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C91H167N35O27.C2HF3O2/c1-45(2)41-61(88(152)153)121-79(143)59(29-31-64(97)131)117-74(138)53(22-10-14-34-93)115-77(141)57(26-18-38-106-90(101)102)119-83(147)63-28-20-40-126(63)87(151)48(5)111-73(137)52(21-9-13-33-92)112-67(134)43-108-66(133)42-109-84(148)68(49(6)128)123-82(146)62(44-127)122-78(142)54(23-11-15-35-94)116-76(140)56(25-17-37-105-89(99)100)114-72(136)47(4)110-85(149)69(50(7)129)124-81(145)60(30-32-65(98)132)118-75(139)55(24-12-16-36-95)120-86(150)70(51(8)130)125-80(144)58(113-71(135)46(3)96)27-19-39-107-91(103)104;3-2(4,5)1(6)7/h45-63,68-70,127-130H,9-44,92-96H2,1-8H3,(H2,97,131)(H2,98,132)(H,108,133)(H,109,148)(H,110,149)(H,111,137)(H,112,134)(H,113,135)(H,114,136)(H,115,141)(H,116,140)(H,117,138)(H,118,139)(H,119,147)(H,120,150)(H,121,143)(H,122,142)(H,123,146)(H,124,145)(H,125,144)(H,152,153)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107);(H,6,7)/t46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-;/m0./s1
InChIKey
NRIRZIUMMGKFJW-IULIQXKDSA-N
Chemical Structure
2D Structure
2D structure of Histone H3 (1-20) Trifluoroacetate
CAS: 380598-30-1
CID: 145707668
Formula: C93H168F3N35O29
MW: 2297.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2297.5
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count40
Rotatable Bond Count81
Exact Mass2296.2699290
Monoisotopic Mass2296.2699290
Topological Polar Surface Area1100 Ų
Heavy Atom Count160
Formal Charge0
Complexity4670
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes