Standard Compound Records

Database Entry: cq_00503

2D-Structure

3D-Structure

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Basic Information

Name:Oxytocin;Ocytocin;OT;OXT
Synonyms:Oxytocin;Ocytocin;OT;OXT;50-56-6;C00746;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide;(2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-10-(2-aminocarbonylethyl)-7-(aminocarbonylmethyl)-13-[(2R)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(1S)-1-(aminocarbonylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide;(2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]-oxo-methyl]-N-[(1S)-1-[(carbamoylmethylamino)-oxo-methyl]-3-methyl-butyl]pyrrolidine-2-carboxamide
Molecular Weight:1007.18734
Formula:C43H66N12O12S2
CAS:50-56-6
Isomeric SMILES:CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Canonical SMILES:CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI:InChI=1/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:12.2 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.0617 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.69 [Predicted by ALOGPS]; -2.7 [Predicted by PubChem via XLOGP]; -6.27 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00746
PubChem SID:4008
PubChem CID:439302
ChemIDplus:
CHEBI:
HMDB:|HMDB02865|
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
1C111081121,21,22,231110.9N_AN_AN_A
2C111182134,24,25,262222.5N_AN_AN_A
3C111282134,27,28,293222.5N_AN_AN_A
4C111383135,30,31,324414.6N_AN_AN_A
5C3956793,109,1988129.0N_AN_AN_A
6C3966794,109,2098129.0N_AN_AN_A
7C3936695,108,171010116.0N_AN_AN_A
8C3946696,108,181110116.0N_AN_AN_A
9C212292124,117,49,506622.2N_AN_AN_A
10C212494122,132,53,547729.5N_AN_AN_A
11C211787122,92,39,40141445.6N_AN_AN_A
12C211484126,79,33,34191941.3N_AN_AN_A
13C211585127,80,35,36202038.9N_AN_AN_A
14C212191110,135,47,485524.7N_AN_AN_A
15C212393118,130,51,52121227.5N_AN_AN_A
16C211888123,98,41,42131332.6N_AN_AN_A
17C212090109,129,45,46161637.5N_AN_AN_A
18C211989128,99,43,44171737.4N_AN_AN_A
19C212595134,131,55,56151541.2N_AN_AN_A
20C21168697,85,37,38181845.6N_AN_AN_A
21C41098095,96,1202323132.0N_AN_AN_A
22C41087993,94,782424155.5N_AN_AN_A
23C3132102124,105,92,63313160.8N_AN_AN_A
24C312696114,101,84,57252552.8N_AN_AN_A
25C312797115,107,86,58303054.3N_AN_AN_A
26C3130100123,104,90,61262653.9N_AN_AN_A
27C312999120,103,87,60282857.7N_AN_AN_A
28C312898119,102,88,59292951.8N_AN_AN_A
29C3133103106,135,91,64353559.9N_AN_AN_A
30C410172126,87,713636175.5N_AN_AN_A
31C410475130,88,743838174.5N_AN_AN_A
32C410374129,91,734040175.5N_AN_AN_A
33C410273128,86,723939175.5N_AN_AN_A
34C410677133,90,764242174.5N_AN_AN_A
35C3134104111,112,125,65212122.0N_AN_AN_A
36C3135105113,121,133,66222236.9N_AN_AN_A
37C3131101125,100,89,62272750.6N_AN_AN_A
38C49869118,82,683232174.0N_AN_AN_A
39C49970119,83,693333174.5N_AN_AN_A
40C49768116,81,673434170.0N_AN_AN_A
41C410576132,89,754141171.0N_AN_AN_A
42C410778127,92,774343173.5N_AN_AN_A
43C410071131,85,703737171.5N_AN_AN_A
44N8457126,8,94444N_AN_AN_AN_A
45N825598,4,54545N_AN_AN_AN_A
46N835699,6,74646N_AN_AN_AN_A
47N815497,2,34747N_AN_AN_AN_A
48N8659127,102,115353N_AN_AN_AN_A
49N9063130,106,154949N_AN_AN_AN_A
50N8760129,101,125050N_AN_AN_AN_A
51N8861128,104,135151N_AN_AN_AN_A
52N9164133,103,165454N_AN_AN_AN_A
53N8558116,100,104848N_AN_AN_AN_A
54N8962131,105,145252N_AN_AN_AN_A
55N9265117,132,1075555N_AN_AN_AN_A
56O7851108,15656N_AN_AN_AN_A
57O71441016060N_AN_AN_AN_A
58O74471046262N_AN_AN_AN_A
59O73461036464N_AN_AN_AN_A
60O72451026363N_AN_AN_AN_A
61O76491066666N_AN_AN_AN_A
62O6841985757N_AN_AN_AN_A
63O6942995858N_AN_AN_AN_A
64O6740975959N_AN_AN_AN_A
65O75481056565N_AN_AN_AN_A
66O77501076767N_AN_AN_AN_A
67O70431006161N_AN_AN_AN_A
68S7952114,806868N_AN_AN_AN_A
69S8053115,796969N_AN_AN_AN_A
70H2115110N_AN_A0.96N_AN_AN_A
71H2215110N_AN_A0.96N_AN_AN_A
72H2315110N_AN_A0.96N_AN_AN_A
73H2416111N_AN_A1.0115N_AN_AN_A
74H2516111N_AN_A1.0115N_AN_AN_A
75H2616111N_AN_A1.0115N_AN_AN_A
76H2716112N_AN_A1.0115N_AN_AN_A
77H2816112N_AN_A1.0115N_AN_AN_A
78H2916112N_AN_A1.0115N_AN_AN_A
79H3017113N_AN_A1.06N_AN_AN_A
80H3117113N_AN_A1.06N_AN_AN_A
81H3217113N_AN_A1.06N_AN_AN_A
82H4926122N_AN_A1.92N_AN_AN_A
83H5026122N_AN_A2.02N_AN_AN_A
84H5328124N_AN_A2.085N_AN_AN_A
85H5428124N_AN_A2.335N_AN_AN_A
86H3921117N_AN_A3.41N_AN_AN_A
87H4021117N_AN_A3.51N_AN_AN_A
88H3318114N_AN_A2.935N_AN_AN_A
89H3418114N_AN_A3.185N_AN_AN_A
90H3519115N_AN_A2.935N_AN_AN_A
91H3619115N_AN_A3.185N_AN_AN_A
92H4725121N_AN_A1.29N_AN_AN_A
93H4825121N_AN_A1.29N_AN_AN_A
94H5127123N_AN_A2.07N_AN_AN_A
95H5227123N_AN_A2.07N_AN_AN_A
96H4122118N_AN_A2.18N_AN_AN_A
97H4222118N_AN_A2.18N_AN_AN_A
98H4524120N_AN_A2.925N_AN_AN_A
99H4624120N_AN_A3.175N_AN_AN_A
100H4323119N_AN_A2.555N_AN_AN_A
101H4423119N_AN_A2.805N_AN_AN_A
102H5529125N_AN_A1.75N_AN_AN_A
103H5629125N_AN_A1.75N_AN_AN_A
104H3720116N_AN_A4.09N_AN_AN_A
105H3820116N_AN_A4.09N_AN_AN_A
106H6336132N_AN_A4.4N_AN_AN_A
107H5730126N_AN_A3.84N_AN_AN_A
108H5831127N_AN_A4.81N_AN_AN_A
109H6134130N_AN_A4.53N_AN_AN_A
110H6033129N_AN_A4.92N_AN_AN_A
111H5932128N_AN_A4.76N_AN_AN_A
112H6437133N_AN_A4.52N_AN_AN_A
113H6538134N_AN_A1.83N_AN_AN_A
114H6639135N_AN_A2.5N_AN_AN_A
115H6235131N_AN_A4.53N_AN_AN_A
116H191495N_AN_A6.95N_AN_AN_A
117H201496N_AN_A6.95N_AN_AN_A
118H171393N_AN_A6.68N_AN_AN_A
119H181394N_AN_A6.68N_AN_AN_A
120H8584N_AN_A8.81N_AN_AN_A
121H9584N_AN_A8.81N_AN_AN_A
122H4382N_AN_A7.21N_AN_AN_A
123H5382N_AN_A7.21N_AN_AN_A
124H6483N_AN_A7.21N_AN_AN_A
125H7483N_AN_A7.21N_AN_AN_A
126H2281N_AN_A7.21N_AN_AN_A
127H3281N_AN_A7.21N_AN_AN_A
128H11786N_AN_A8.0N_AN_AN_A
129H151190N_AN_A8.0N_AN_AN_A
130H12887N_AN_A8.0N_AN_AN_A
131H13988N_AN_A8.0N_AN_AN_A
132H161291N_AN_A8.0N_AN_AN_A
133H10685N_AN_A9.04N_AN_AN_A
134H141089N_AN_A8.32N_AN_AN_A
135H1178N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:1006.43645703
C13N14 Mass data:1049.58071505
C12N15 Mass data:1018.40087574
C13N15 Mass data:1061.54513377

Miscellanea

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