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SIALYLGLYCOPEPTIDE

CAT: 0013-GTR19216148-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19216148-01Size:100 mg
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Description
Sialylglycopeptide is a complex N-glycan, bearing a short peptide fragment. Sialylglycopeptide, as a starting material for the semi-synthesis of N-glycans, can be used for various researches.
CAS Number
189035-43-6
Purity
>98%
Smiles
CC ([C@H] (NC ([C@@H] (N) CCCCN) =O) C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (O) =O) [C@H] (O) C) =O) CCCCN) =O) CC (NC1C (NC (C) =O) C (O) C (OC2C (NC (C) =O) C (O) C (OC3C (O) C (OC4C (OC5C (NC (C) =O) C (O) C (OC6C (O) C (O) C (O) C (O6) COC7 (C (O) =O) CC (O) C (N=C ([O-]) C) C (O7) [C@H] (O) [C@H] (O) CO) C (O5) CO) C (O) C (O) C (O4) CO) C (O) C (O3) COC8C (OC9C (NC (C) =O) C (O) C (OC%10C (O) C (O) C (O) C (O%10) COC%11 (C (O) =O) CC (O) C (N=C ([O-]) C) C (O%11) [C@H] (O) [C@H] (O) CO) C (O9) CO) C (O) C (O) C (O8) CO) C (O2) CO) C (O1) CO) =O) =O) C) =O) C.[Na+].[Na+]
Molecular Formula
C112H187N15O70-2.2[NA+]
Molecular Weight
2909.72127999999
Notes
For research use only.

Chemical Information

Sialylglycopeptide
CAS Number189035-43-6
PubChem CID56973681
IUPAC Namedisodium;5-acetamido-2-[[6-[5-acetamido-6-[2-[[6-[5-acetamido-6-[5-acetamido-6-[[(3S)-4-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[3-[3-acetamido-5-[6-[[5-acetamido-2-carboxylato-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Molecular FormulaC112H187N15Na2O70
Molecular Weight2909.7
Topological Polar Surface Area1370
Hydrogen Bond Donor Count47
Hydrogen Bond Acceptor Count73
Rotatable Bond Count65
Heavy Atom Count199
Formal Charge0
Complexity6020
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)COC1(CC(C(C(O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)N)O.[Na+].[Na+]
InChI
InChI=1S/C112H189N15O70.2Na/c1-33(2)59(126-95(167)42(115)15-11-13-17-113)98(170)116-34(3)94(166)124-44(97(169)123-43(16-12-14-18-114)96(168)127-60(35(4)136)100(171)172)19-58(147)125-99-63(119-38(7)139)74(155)85(51(26-132)180-99)189-101-64(120-39(8)140)75(156)88(54(29-135)183-101)192-106-84(165)91(193-108-93(81(162)70(151)50(25-131)182-108)195-103-66(122-41(10)142)77(158)87(53(28-134)185-103)191-105-83(164)79(160)72(153)57(188-105)32-179-112(110(175)176)21-46(144)62(118-37(6)138)90(197-112)68(149)48(146)23-129)73(154)55(186-106)30-177-107-92(80(161)69(150)49(24-130)181-107)194-102-65(121-40(9)141)76(157)86(52(27-133)184-102)190-104-82(163)78(159)71(152)56(187-104)31-178-111(109(173)174)20-45(143)61(117-36(5)137)89(196-111)67(148)47(145)22-128;;/h33-35,42-57,59-93,99,101-108,128-136,143-146,148-165H,11-32,113-115H2,1-10H3,(H,116,170)(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,169)(H,124,166)(H,125,147)(H,126,167)(H,127,168)(H,171,172)(H,173,174)(H,175,176);;/q;2*+1/p-2/t34-,35+,42-,43-,44-,45?,46?,47+,48+,49?,50?,51?,52?,53?,54?,55?,56?,57?,59-,60-,61?,62?,63?,64?,65?,66?,67+,68+,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,99?,101?,102?,103?,104?,105?,106?,107?,108?,111?,112?;;/m0../s1
InChIKey
KMJYGLJORYOCJF-OABTZWTBSA-L
Chemical Structure
2D Structure
2D structure of Sialylglycopeptide
CAS: 189035-43-6
CID: 56973681
Formula: C112H187N15Na2O70
MW: 2909.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2909.7
Hydrogen Bond Donor Count47
Hydrogen Bond Acceptor Count73
Rotatable Bond Count65
Exact Mass2909.1363078
Monoisotopic Mass2908.1329529
Topological Polar Surface Area1370 Ų
Heavy Atom Count199
Formal Charge0
Complexity6020
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count53
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-474464Sialylglycopeptide
A23160-5Sialylglycopeptide 5mg
A23160-1Sialylglycopeptide 1mg
A23160-10Sialylglycopeptide 10mg
AR-S10224-01A2,3-Sialylglycopeptide

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