3-beta-Asp-secretin
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CAS Number 30632-15-6
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Catalog Number io-406802
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Molecular Weight 3055.4000
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SMILES CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N
| Size | QTY | Notes | |
|---|---|---|---|
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No description available for this item
| 1 | Secretin (porcine) |
| 2 | 3-beta-Asp-secretin |
| 3 | Secretin (Ox) |
| 4 | Secretin, beta-asp(3)- |
| 5 | beta-Aspartoyl(3)-secretin |
| Molecular Formula | C130H220N44O41 |
|---|---|
| Canonical SMILES | CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N |
| Isomeric SMILES | C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)N)O |
| Molecular Weight | 3055.4000 |
| InChIKey | JWQZOTGHUDZFMU-WIDFLDSMSA-N |
| InChI | InChI=1S/C130H220N44O41/c1-59(2)41-79(119(208)173-99(65(13)14)102(134)191)152-94(183)52-148-105(194)76(31-34-92(132)181)157-114(203)82(44-62(7)8)164-116(205)83(45-63(9)10)162-108(197)73(28-22-38-145-128(137)138)154-111(200)77(32-35-93(133)182)158-115(204)81(43-61(5)6)160-107(196)72(27-21-37-144-127(135)136)153-103(192)66(15)151-121(210)88(54-175)169-118(207)87(50-98(189)190)166-110(199)74(29-23-39-146-129(139)140)155-113(202)80(42-60(3)4)161-109(198)75(30-24-40-147-130(141)142)156-122(211)90(56-177)170-117(206)84(46-64(11)12)163-112(201)78(33-36-96(185)186)159-123(212)91(57-178)171-126(215)101(68(17)180)174-120(209)85(47-69-25-19-18-20-26-69)167-125(214)100(67(16)179)172-95(184)53-149-106(195)86(49-97(187)188)165-124(213)89(55-176)168-104(193)71(131)48-70-51-143-58-150-70/h18-20,25-26,51,58-68,71-91,99-101,175-180H,21-24,27-50,52-57,131H2,1-17H3,(H2,132,181)(H2,133,182)(H2,134,191)(H,143,150)(H,148,194)(H,149,195)(H,151,210)(H,152,183)(H,153,192)(H,154,200)(H,155,202)(H,156,211)(H,157,203)(H,158,204)(H,159,212)(H,160,196)(H,161,198)(H,162,197)(H,163,201)(H,164,205)(H,165,213)(H,166,199)(H,167,214)(H,168,193)(H,169,207)(H,170,206)(H,171,215)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t66-,67+,68+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-/m0/s1 |
| XLogP | -14.1000 |
| ExactMass | 3054.6516 |
| MonoisotopicMass | 3053.6483 |
| TPSA | 1420.0000 |
| Complexity | 6980.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 52 |
| HBondAcceptorCount | 47 |
| RotatableBondCount | 109 |
| HeavyAtomCount | 215 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 27 |
| DefinedAtomStereoCount | 27 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 393 |
| PatentFamilyCount | 108 |
| LiteratureCount | 8412 |
