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Showing structure for CHEM031917: 8-Isobutanoylneosolaniol
91809166 -OEChem-03252314013D 64 67 0 1 0 0 0 0 0999 V2000 2.8390 1.0122 2.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 2.6025 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -1.2153 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 1.4411 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -1.7351 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 0.4951 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 -1.8008 -1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -3.0730 -1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 0.5946 1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.0118 0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9590 1.2337 1.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1812 0.4564 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5391 2.0840 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6826 -0.2849 -0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6192 1.7132 2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.0716 -0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6018 1.6382 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1637 -1.1894 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 0.9661 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.7226 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.5553 0.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5528 2.4260 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 2.3824 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.9075 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 3.1934 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -2.8742 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -2.8412 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 0.1089 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -3.8587 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -1.0290 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 -0.4897 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 -1.9416 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 2.9320 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.6569 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 2.7734 3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 1.1886 3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 1.0208 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 1.2335 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -1.0563 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -1.3153 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -2.1430 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 1.7724 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 0.1763 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -1.1191 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.4220 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.2317 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 3.0637 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 0.7255 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.5375 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 3.7823 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 3.8890 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -3.5557 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -2.2707 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -3.3951 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -4.3397 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -4.6171 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -3.3514 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -1.6216 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 0.1154 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 -1.3072 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 0.1493 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -1.4238 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -2.2916 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -2.8198 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91809166 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 8 7 6 3 11 2 9 12 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 35 0.1 36 0.1 4 -0.68 47 0.15 48 0.4 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 30 31 32 hydrophobe 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0578E58E00000001 > <PUBCHEM_MMFF94_ENERGY> 100.5571 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.761 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 12 18261661662862756210 11578080 2 17272569700996400066 12035758 1 18059286583257208786 12422481 6 18201730522327790599 12553582 1 18045207487128869925 12623949 98 18200048329371423599 12633257 1 17275107249400749591 12788726 201 17967808392594543497 13140716 1 17903906000679652529 140371 6 17545587316008543071 14117953 113 18410008794322555823 16945 1 18265315365181400404 17349148 13 16056337088523169507 17980427 23 13541591246888287368 19591789 44 18336547114343800350 20028762 73 18059852849031092551 21033648 29 18198600221081565913 22182313 1 18266156401376918132 23559900 14 18260829315122210633 3286 77 17989487411645280497 350125 39 18339924818512094381 563151 74 16701157820679456234 81228 2 18123168354669542843 > <PUBCHEM_SHAPE_MULTIPOLES> 605.72 9.68 3.98 1.97 4.78 1.66 0.85 5.4 -0.14 0.35 -1.38 -0.75 -0.72 1.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1283.752 > <PUBCHEM_SHAPE_VOLUME> 334.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031917: 8-Isobutanoylneosolaniol