Showing NP-Card for Ergoloid mesylates (NP0141257)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2022-06-29 22:20:06 UTC | |||||||||||||||
| Updated at | 2022-06-29 22:20:06 UTC | |||||||||||||||
| NP-MRD ID | NP0141257 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Ergoloid mesylates | |||||||||||||||
| Description | Based on a literature review very few articles have been published on UNII-X3S33EX3KW. | |||||||||||||||
| Structure |  MOL for NP0141257 (Ergoloid mesylates)
Mrv1652306302200202D
204225 0 0 1 0 999 V2000
-2.3981 -1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -0.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3981 0.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1125 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 -0.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -0.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 0.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2546 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 0.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 0.4496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6894 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 1.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -0.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7719 -1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 -2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 0.2921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 0.8441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1150 0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5019 0.5892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5881 1.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5096 1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -1.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1982 -1.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1982 -0.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1982 0.2897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4838 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7693 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7693 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4838 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4998 -0.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8132 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4262 1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2109 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9127 -0.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9127 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6272 0.2897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3417 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0561 0.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7706 0.7022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2857 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4652 1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6212 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1062 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9266 0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5397 -0.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3682 -1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9813 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7659 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3790 -2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2075 -2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4229 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4959 0.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8828 1.0967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7113 0.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2183 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0388 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2104 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9374 -0.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0982 0.8418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1844 1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3837 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6937 -0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0867 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6272 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9127 -0.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9127 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9632 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.9632 0.1033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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19.5343 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2487 -1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7497 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2647 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7497 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5781 1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1912 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9758 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6777 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6777 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3922 0.1033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1066 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8211 0.1033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5356 0.5158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0506 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2302 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3862 1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8711 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.5747 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0141257 (Ergoloid mesylates)
Mrv1652306302200202D
204225 0 0 1 0 999 V2000
-2.3981 -1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -0.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3981 0.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1125 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 -0.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0141257
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@](C)(CC)[C@]1([H])N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]2(O)[C@]2([H])CCCN2C1=O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18-,20+,22+,24+,25-,27-,31+,32-;19-,21-,23-,24+,26+,30-,31+;;;;/m1101..../s1
> <INCHI_KEY>
PBKVEOSEPXMKDN-HJMQKNHVSA-N
> <FORMULA>
C134H184N20O32S4
> <MOLECULAR_WEIGHT>
2715.29
> <EXACT_MASS>
2713.226838541
$$$$
PDB for NP0141257 (Ergoloid mesylates)HEADER PROTEIN 30-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-JUN-22 0 HETATM 1 H UNK 0 -4.476 -3.011 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -4.476 -1.471 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.476 0.069 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.810 0.839 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.144 0.069 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.144 -1.471 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.810 -2.241 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.608 -1.947 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -9.514 -0.701 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -8.608 0.545 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.929 2.052 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.784 3.082 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.319 2.606 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 -3.143 -0.701 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 -3.143 0.839 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.809 0.069 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.475 0.839 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 0.858 0.069 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 2.192 0.839 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.287 2.085 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.245 1.924 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.913 3.492 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.818 -0.568 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 4.350 -0.407 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 5.494 -1.437 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.174 -2.943 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.710 -3.419 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.319 -3.974 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.959 -0.961 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 7.279 0.545 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 6.135 1.576 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 5.815 0.069 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 6.761 2.983 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.293 2.822 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.613 1.315 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.103 -1.992 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 4.670 1.100 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 4.831 2.631 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 3.336 1.870 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 2.048 -1.901 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.951 2.304 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.809 -1.471 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 -3.143 -2.241 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.143 -3.781 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 17.170 -2.539 0.000 0.00 0.00 H+0 HETATM 46 C UNK 0 17.170 -0.999 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 17.170 0.541 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.836 1.311 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.503 0.541 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.503 -0.999 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.836 -1.769 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.038 -1.475 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 12.133 -0.229 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 13.038 1.017 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.718 2.523 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.862 3.554 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.327 3.078 0.000 0.00 0.00 C+0 HETATM 58 H UNK 0 18.504 -0.229 0.000 0.00 0.00 H+0 HETATM 59 C UNK 0 18.504 1.311 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 19.837 0.541 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 21.171 1.311 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 22.505 0.541 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 23.838 1.311 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 22.933 2.557 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 21.402 2.396 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.560 3.964 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 24.465 -0.096 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 25.996 0.065 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 27.141 -0.966 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 26.821 -2.472 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.965 -3.502 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 29.430 -3.026 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 30.574 -4.057 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.254 -5.563 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 28.789 -6.039 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 27.645 -5.009 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 28.605 -0.490 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 28.926 1.017 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 27.781 2.047 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 27.461 0.541 0.000 0.00 0.00 H+0 HETATM 81 C UNK 0 28.408 3.454 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 29.939 3.293 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 30.259 1.787 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 29.750 -1.520 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 26.317 1.571 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 26.478 3.103 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 24.983 2.341 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 23.695 -1.430 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 20.695 2.775 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 19.837 -0.999 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 18.504 -1.769 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 18.504 -3.309 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 39.131 -2.887 0.000 0.00 0.00 H+0 HETATM 94 C UNK 0 39.131 -1.347 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 39.131 0.193 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 37.798 0.963 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 36.464 0.193 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 36.464 -1.347 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 37.798 -2.117 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 34.999 -1.823 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 34.094 -0.577 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 34.999 0.669 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 34.679 2.175 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 35.824 3.206 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 37.288 2.730 0.000 0.00 0.00 C+0 HETATM 106 H UNK 0 40.465 -0.577 0.000 0.00 0.00 H+0 HETATM 107 C UNK 0 40.465 0.963 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 41.799 0.193 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 43.132 0.963 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 44.466 0.193 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 45.800 0.963 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 44.895 2.209 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 43.363 2.048 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 45.521 3.616 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 46.426 -0.444 0.000 0.00 0.00 C+0 HETATM 116 N UNK 0 47.958 -0.283 0.000 0.00 0.00 N+0 HETATM 117 C UNK 0 49.102 -1.314 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 48.782 -2.820 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 49.926 -3.850 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 49.606 -5.357 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 51.391 -3.374 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 50.567 -0.838 0.000 0.00 0.00 C+0 HETATM 123 N UNK 0 50.887 0.669 0.000 0.00 0.00 N+0 HETATM 124 C UNK 0 49.742 1.699 0.000 0.00 0.00 C+0 HETATM 125 H UNK 0 49.422 0.193 0.000 0.00 0.00 H+0 HETATM 126 C UNK 0 50.369 3.106 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 51.900 2.945 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 52.221 1.439 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 51.711 -1.868 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 48.278 1.223 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 48.439 2.755 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 46.944 1.993 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 45.656 -1.778 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 42.656 2.427 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 41.799 -1.347 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 40.465 -2.117 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 40.465 -3.657 0.000 0.00 0.00 C+0 HETATM 138 H UNK 0 -4.793 -15.622 0.000 0.00 0.00 H+0 HETATM 139 C UNK 0 -4.793 -14.082 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -4.793 -12.542 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -6.127 -11.772 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -7.460 -12.542 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -7.460 -14.082 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -6.127 -14.852 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -8.925 -14.558 0.000 0.00 0.00 C+0 HETATM 146 N UNK 0 -9.830 -13.312 0.000 0.00 0.00 N+0 HETATM 147 C UNK 0 -8.925 -12.066 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -9.245 -10.560 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -8.101 -9.529 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -6.636 -10.005 0.000 0.00 0.00 C+0 HETATM 151 H UNK 0 -3.459 -13.312 0.000 0.00 0.00 H+0 HETATM 152 C UNK 0 -3.459 -11.772 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -2.126 -12.542 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 -0.792 -11.772 0.000 0.00 0.00 C+0 HETATM 155 N UNK 0 0.542 -12.542 0.000 0.00 0.00 N+0 HETATM 156 C UNK 0 1.875 -11.772 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 0.970 -10.526 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 -0.561 -10.687 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 1.597 -9.119 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 2.502 -13.179 0.000 0.00 0.00 C+0 HETATM 161 N UNK 0 4.033 -13.018 0.000 0.00 0.00 N+0 HETATM 162 C UNK 0 5.178 -14.048 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 4.858 -15.555 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 3.393 -16.030 0.000 0.00 0.00 C+0 HETATM 165 H UNK 0 4.537 -17.061 0.000 0.00 0.00 H+0 HETATM 166 C UNK 0 6.002 -16.585 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 5.682 -18.091 0.000 0.00 0.00 C+0 HETATM 168 H UNK 0 3.713 -14.524 0.000 0.00 0.00 H+0 HETATM 169 C UNK 0 6.642 -13.572 0.000 0.00 0.00 C+0 HETATM 170 N UNK 0 6.963 -12.066 0.000 0.00 0.00 N+0 HETATM 171 C UNK 0 5.818 -11.036 0.000 0.00 0.00 C+0 HETATM 172 H UNK 0 5.498 -12.542 0.000 0.00 0.00 H+0 HETATM 173 C UNK 0 6.444 -9.629 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 7.976 -9.790 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 8.296 -11.296 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 7.787 -14.603 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 4.353 -11.511 0.000 0.00 0.00 C+0 HETATM 178 O UNK 0 4.514 -9.980 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 3.020 -10.741 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 1.732 -14.512 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 -1.268 -10.307 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 -2.126 -14.082 0.000 0.00 0.00 C+0 HETATM 183 N UNK 0 -3.459 -14.852 0.000 0.00 0.00 N+0 HETATM 184 C UNK 0 -3.459 -16.392 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 13.136 -14.403 0.000 0.00 0.00 O+0 HETATM 186 S UNK 0 13.136 -12.863 0.000 0.00 0.00 S+0 HETATM 187 C UNK 0 13.136 -11.323 0.000 0.00 0.00 C+0 HETATM 188 O UNK 0 14.676 -12.863 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 11.596 -12.863 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 19.516 -14.403 0.000 0.00 0.00 O+0 HETATM 191 S UNK 0 19.516 -12.863 0.000 0.00 0.00 S+0 HETATM 192 C UNK 0 19.516 -11.323 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 21.056 -12.863 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 17.976 -12.863 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 0.000 -24.251 0.000 0.00 0.00 O+0 HETATM 196 S UNK 0 0.000 -22.711 0.000 0.00 0.00 S+0 HETATM 197 C UNK 0 0.000 -21.171 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 1.540 -22.711 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 -1.540 -22.711 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 6.380 -24.251 0.000 0.00 0.00 O+0 HETATM 201 S UNK 0 6.380 -22.711 0.000 0.00 0.00 S+0 HETATM 202 C UNK 0 6.380 -21.171 0.000 0.00 0.00 C+0 HETATM 203 O UNK 0 7.920 -22.711 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 4.840 -22.711 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 43 CONECT 3 2 4 14 15 CONECT 4 3 5 13 CONECT 5 4 6 10 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 5 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 4 CONECT 14 3 CONECT 15 3 16 CONECT 16 15 17 42 CONECT 17 16 18 41 CONECT 18 17 19 CONECT 19 18 20 23 39 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 19 24 40 CONECT 24 23 25 37 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 25 30 36 CONECT 30 29 31 35 CONECT 31 30 32 33 37 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 30 CONECT 36 29 CONECT 37 24 31 38 39 CONECT 38 37 CONECT 39 37 19 CONECT 40 23 CONECT 41 17 CONECT 42 16 43 CONECT 43 42 2 44 CONECT 44 43 CONECT 45 46 CONECT 46 45 47 51 91 CONECT 47 46 48 58 59 CONECT 48 47 49 57 CONECT 49 48 50 54 CONECT 50 49 51 52 CONECT 51 50 46 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 49 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 48 CONECT 58 47 CONECT 59 47 60 CONECT 60 59 61 90 CONECT 61 60 62 89 CONECT 62 61 63 CONECT 63 62 64 67 87 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 63 68 88 CONECT 68 67 69 85 CONECT 69 68 70 77 CONECT 70 69 71 CONECT 71 70 72 76 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 71 CONECT 77 69 78 84 CONECT 78 77 79 83 CONECT 79 78 80 81 85 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 83 CONECT 83 82 78 CONECT 84 77 CONECT 85 68 79 86 87 CONECT 86 85 CONECT 87 85 63 CONECT 88 67 CONECT 89 61 CONECT 90 60 91 CONECT 91 90 46 92 CONECT 92 91 CONECT 93 94 CONECT 94 93 95 99 136 CONECT 95 94 96 106 107 CONECT 96 95 97 105 CONECT 97 96 98 102 CONECT 98 97 99 100 CONECT 99 98 94 CONECT 100 98 101 CONECT 101 100 102 CONECT 102 101 97 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 96 CONECT 106 95 CONECT 107 95 108 CONECT 108 107 109 135 CONECT 109 108 110 134 CONECT 110 109 111 CONECT 111 110 112 115 132 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 CONECT 115 111 116 133 CONECT 116 115 117 130 CONECT 117 116 118 122 CONECT 118 117 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 117 123 129 CONECT 123 122 124 128 CONECT 124 123 125 126 130 CONECT 125 124 CONECT 126 124 127 CONECT 127 126 128 CONECT 128 127 123 CONECT 129 122 CONECT 130 116 124 131 132 CONECT 131 130 CONECT 132 130 111 CONECT 133 115 CONECT 134 109 CONECT 135 108 136 CONECT 136 135 94 137 CONECT 137 136 CONECT 138 139 CONECT 139 138 140 144 183 CONECT 140 139 141 151 152 CONECT 141 140 142 150 CONECT 142 141 143 147 CONECT 143 142 144 145 CONECT 144 143 139 CONECT 145 143 146 CONECT 146 145 147 CONECT 147 146 142 148 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 141 CONECT 151 140 CONECT 152 140 153 CONECT 153 152 154 182 CONECT 154 153 155 181 CONECT 155 154 156 CONECT 156 155 157 160 179 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 CONECT 160 156 161 180 CONECT 161 160 162 177 CONECT 162 161 163 168 169 CONECT 163 162 164 165 166 CONECT 164 163 CONECT 165 163 CONECT 166 163 167 CONECT 167 166 CONECT 168 162 CONECT 169 162 170 176 CONECT 170 169 171 175 CONECT 171 170 172 173 177 CONECT 172 171 CONECT 173 171 174 CONECT 174 173 175 CONECT 175 174 170 CONECT 176 169 CONECT 177 161 171 178 179 CONECT 178 177 CONECT 179 177 156 CONECT 180 160 CONECT 181 154 CONECT 182 153 183 CONECT 183 182 139 184 CONECT 184 183 CONECT 185 186 CONECT 186 185 187 188 189 CONECT 187 186 CONECT 188 186 CONECT 189 186 CONECT 190 191 CONECT 191 190 192 193 194 CONECT 192 191 CONECT 193 191 CONECT 194 191 CONECT 195 196 CONECT 196 195 197 198 199 CONECT 197 196 CONECT 198 196 CONECT 199 196 CONECT 200 201 CONECT 201 200 202 203 204 CONECT 202 201 CONECT 203 201 CONECT 204 201 MASTER 0 0 0 0 0 0 0 0 204 0 450 0 END SMILES for NP0141257 (Ergoloid mesylates)CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@](C)(CC)[C@]1([H])N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]2(O)[C@]2([H])CCCN2C1=O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI for NP0141257 (Ergoloid mesylates)InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18-,20+,22+,24+,25-,27-,31+,32-;19-,21-,23-,24+,26+,30-,31+;;;;/m1101..../s1 3D Structure for NP0141257 (Ergoloid mesylates) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C134H184N20O32S4 | |||||||||||||||
| Average Mass | 2715.2900 Da | |||||||||||||||
| Monoisotopic Mass | 2713.22684 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C.[H][C@](C)(CC)[C@]1([H])N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]2(O)[C@]2([H])CCCN2C1=O)C(C)C.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18-,20+,22+,24+,25-,27-,31+,32-;19-,21-,23-,24+,26+,30-,31+;;;;/m1101..../s1 | |||||||||||||||
| InChI Key | PBKVEOSEPXMKDN-HJMQKNHVSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 90479468 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
