Mercurial > repos > recetox > matchms_subsetting

comparison test-data/remove_spectra/require_inchi.msp @ 18:6ac4a790adad draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:05:31 +0000
parents c4835715c7ac
children
comparison
equal deleted inserted replaced
17:5bbd1a8404f5 18:6ac4a790adad
1 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
1 FORMULA: C34H54O4 2 FORMULA: C34H54O4
2 CASNO: 2000774-54-3 3 CASNO: 2000774-54-3
3 ID: 36905 4 ID: 36905
4 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| 5 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
5 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
6 PARENT_MASS: 526.40221 6 PARENT_MASS: 526.40221
7 RETENTION_INDEX: 3353.0 7 RETENTION_INDEX: 3353.0
8 PUBCHEMID: 236415 8 PUBCHEMID: 236415
9 NOMINAL_MASS: 526 9 NOMINAL_MASS: 526
10 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 10 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
11 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 11 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
12 NUM PEAKS: 14 12 NUM PEAKS: 14
13 189.0 419.62 13 189.0 419.62
14 203.0 249.77 14 203.0 249.77
15 216.0 149.86 15 216.0 149.86
16 262.0 79.93 16 262.0 79.93
17 276.0 49.95 17 276.0 49.95
18 393.0 149.86 18 393.0 149.86
19 423.0 219.8 19 423.0 219.8
20 453.0 179.84 20 453.0 179.84
21 466.0 999.0 21 466.0 999.0
22 526.0 179.84 22 526.0 179.84
23 527.0 68.94 23 527.0 68.94
24 528.0 14.29 24 528.0 14.29
25 529.0 2.1 25 529.0 2.1
26 530.0 0.2 26 530.0 0.2
27 27