Standard Compound Records

Database Entry: cq_09363

2D-Structure

3D-Structure

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Basic Information

Name:Pentagastrin
Synonyms:Pentagastrin;5534-95-2;C13091;(3S)-3-[[(1S)-1-carbamoyl-2-phenyl-ethyl]carbamoyl]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(isobutoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoic acid;(3S)-3-[[(1S)-1-aminocarbonyl-2-phenyl-ethyl]carbamoyl]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoic acid;(3S)-3-[[(1S)-1-carbamoyl-2-phenyl-ethyl]carbamoyl]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoic acid;(3S)-3-[[[(1S)-1-carbamoyl-2-phenyl-ethyl]amino]-oxo-methyl]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[(isobutoxy-oxo-methyl)amino]-1-oxo-propyl]amino]-1-oxo-propyl]amino]-4-methylsulfanyl-1-oxo-butyl]amino]propanoic acid
Molecular Weight:767.89146
Formula:C37H49N7O9S
CAS:5534-95-2
Isomeric SMILES:CC(C)COC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
Canonical SMILES:CC(C)COC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N
InChI:InChI=1/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:7.41 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.48 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13091
PubChem SID:585155
PubChem CID:444007
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C18969103,23,24,251119.4N_AN_AN_A
2C19069103,26,27,282119.4N_AN_AN_A
3C1886859,20,21,223317.4N_AN_AN_A
4C3705273,74,1144126.0N_AN_AN_A
5C3735570,77,1455128.5N_AN_AN_A
6C3745570,78,1565128.5N_AN_AN_A
7C3725471,76,1377122.0N_AN_AN_A
8C3715372,75,1288120.0N_AN_AN_A
9C3775873,86,1899127.5N_AN_AN_A
10C3785874,86,19109127.5N_AN_AN_A
11C3765772,85,171111119.0N_AN_AN_A
12C3755671,84,161212111.0N_AN_AN_A
13C3695187,61,102020123.0N_AN_AN_A
14C2987792,102,43,44141431.6N_AN_AN_A
15C2957493,80,37,38131334.6N_AN_AN_A
16C2937295,62,33,34151538.3N_AN_AN_A
17C2927198,59,31,32161629.3N_AN_AN_A
18C2967586,99,39,40171737.2N_AN_AN_A
19C2977687,101,41,42181831.2N_AN_AN_A
20C29473100,68,35,36191940.1N_AN_AN_A
21C29170103,58,29,30212172.1N_AN_AN_A
22C4866677,78,962323139.5N_AN_AN_A
23C4856576,84,872525127.5N_AN_AN_A
24C4846475,85,612626136.5N_AN_AN_A
25C4876769,97,852424111.0N_AN_AN_A
26C31038289,90,91,49222227.3N_AN_AN_A
27C31028198,83,66,48272752.6N_AN_AN_A
28C3997896,79,64,45282855.7N_AN_AN_A
29C31018097,82,63,47292954.2N_AN_AN_A
30C31007994,81,65,46303049.6N_AN_AN_A
31C4806095,63,533131173.5N_AN_AN_A
32C4685094,57,513232177.5N_AN_AN_A
33C48363102,65,563434171.0N_AN_AN_A
34C4795999,60,523333177.5N_AN_AN_A
35C48262101,66,553535171.5N_AN_AN_A
36C48161100,64,543636171.5N_AN_AN_A
37C4674962,50,583737156.0N_AN_AN_A
38N604279,2,33838N_AN_AN_AN_A
39N614369,84,44040N_AN_AN_AN_A
40N624493,67,53939N_AN_AN_AN_A
41N6648102,82,94242N_AN_AN_AN_A
42N6345101,80,64141N_AN_AN_AN_A
43N644699,81,74343N_AN_AN_AN_A
44N6547100,83,84444N_AN_AN_AN_A
45O573968,14646N_AN_AN_AN_A
46O5335804545N_AN_AN_AN_A
47O5133684746N_AN_AN_AN_A
48O5638834949N_AN_AN_AN_A
49O5234794848N_AN_AN_AN_A
50O5537825050N_AN_AN_AN_A
51O5436815151N_AN_AN_AN_A
52O5032675252N_AN_AN_AN_A
53O584091,675353N_AN_AN_AN_A
54S594188,925454N_AN_AN_AN_A
55H231889N_AN_A1.0115N_AN_AN_A
56H241889N_AN_A1.0115N_AN_AN_A
57H251889N_AN_A1.0115N_AN_AN_A
58H261890N_AN_A1.0115N_AN_AN_A
59H271890N_AN_A1.0115N_AN_AN_A
60H281890N_AN_A1.0115N_AN_AN_A
61H201788N_AN_A2.09N_AN_AN_A
62H211788N_AN_A2.09N_AN_AN_A
63H221788N_AN_A2.09N_AN_AN_A
64H432698N_AN_A2.16N_AN_AN_A
65H442698N_AN_A2.16N_AN_AN_A
66H372395N_AN_A2.44N_AN_AN_A
67H382395N_AN_A2.44N_AN_AN_A
68H332193N_AN_A3.24N_AN_AN_A
69H342193N_AN_A3.24N_AN_AN_A
70H312092N_AN_A2.44N_AN_AN_A
71H322092N_AN_A2.44N_AN_AN_A
72H392496N_AN_A2.925N_AN_AN_A
73H402496N_AN_A3.175N_AN_AN_A
74H412597N_AN_A2.805N_AN_AN_A
75H422597N_AN_A3.055N_AN_AN_A
76H352294N_AN_A2.605N_AN_AN_A
77H362294N_AN_A2.855N_AN_AN_A
78H291991N_AN_A4.04N_AN_AN_A
79H301991N_AN_A4.04N_AN_AN_A
80H4931103N_AN_A2.43N_AN_AN_A
81H4830102N_AN_A4.53N_AN_AN_A
82H452799N_AN_A4.92N_AN_AN_A
83H4729101N_AN_A4.92N_AN_AN_A
84H4628100N_AN_A4.86N_AN_AN_A
85H111070N_AN_A7.26N_AN_AN_A
86H141373N_AN_A7.24N_AN_AN_A
87H151374N_AN_A7.24N_AN_AN_A
88H131272N_AN_A6.97N_AN_AN_A
89H121171N_AN_A7.13N_AN_AN_A
90H181677N_AN_A7.15N_AN_AN_A
91H191678N_AN_A7.15N_AN_AN_A
92H171576N_AN_A7.58N_AN_AN_A
93H161475N_AN_A7.34N_AN_AN_A
94H10969N_AN_A7.18N_AN_AN_A
95H2260N_AN_A7.21N_AN_AN_A
96H3260N_AN_A7.21N_AN_AN_A
97H4361N_AN_A10.85N_AN_AN_A
98H5462N_AN_A6.76N_AN_AN_A
99H9866N_AN_A8.32N_AN_AN_A
100H6563N_AN_A8.32N_AN_AN_A
101H7664N_AN_A8.32N_AN_AN_A
102H8765N_AN_A8.32N_AN_AN_A
103H1157N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:767.331246898
C13N14 Mass data:804.455375897
C12N15 Mass data:774.310491151
C13N15 Mass data:811.434620149

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug