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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM042414: taxa-4,11-diene
22239694 -OEChem-03262310473D 52 54 0 1 0 0 0 0 0999 V2000 -1.4132 -1.0911 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2980 0.9664 1.2913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0499 0.4290 0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1524 -0.2930 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 0.7137 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.1611 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -0.7120 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 2.1088 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -1.4825 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -2.0437 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 1.3180 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.6734 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 0.1985 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -1.2503 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -0.6051 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 0.0228 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.3334 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.8351 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 2.7786 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -0.0719 -2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 1.3211 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 0.7834 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 1.6175 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -0.0694 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -3.1404 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -2.2778 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 2.6547 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 2.8512 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -1.4289 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -2.5280 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -2.2831 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -2.8392 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 1.9716 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 2.2573 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -1.0533 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -2.2692 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -0.5698 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 -0.6959 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -0.9746 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 0.4672 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -0.8967 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 0.7114 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.9863 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -1.5139 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -2.2951 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 1.5075 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 3.2714 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 3.3141 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 2.8959 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 0.3217 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -1.1303 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 0.4257 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22239694 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 8 3 6 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 0.14 11 -0.28 12 0.14 13 -0.28 15 0.14 18 -0.29 19 0.14 20 0.14 3 0.14 4 0.14 46 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 4 16 17 hydrophobe 6 1 3 9 11 15 18 rings 6 2 4 7 8 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 015359CE00000001 > <PUBCHEM_MMFF94_ENERGY> 82.6093 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16951707958742118874 10948715 1 17972047087149513764 12654903 92 17972889059384132028 13132413 78 18338505362165151392 13140716 1 18268988851078389075 13224815 77 18342739663148257071 13538477 17 18114466759496662931 13581323 91 18335976519321958673 14386348 128 18128556898096092001 144361 1 17557722531190664494 14817 1 14241196266367713014 15775835 57 18261681475088138364 15852999 172 16916201313528978607 16945 1 18342731931706094327 17093844 170 15807482057623767164 17492 54 17332806561493941597 17980427 23 17915152802141230496 1813 80 17096365026242538962 18186145 218 17702394961651737745 18981168 100 18188205412561440333 20233049 118 18410293579938238368 20511035 2 18054787274148854783 20559304 39 18261114053920638315 20691752 17 18339653316776726451 21330990 113 18120646934506101962 2334 1 18053376884277049609 23419403 2 16103565171637804778 23526113 38 17773620263688464156 23557571 272 17346027970054053783 23559900 14 18190189983969030679 2748010 2 17913207559807307999 296302 2 15769771381512532592 3797600 57 16737235094598254259 430814 3 16951996026467164462 4340502 62 14620509095101353359 7097593 13 17750506283010381539 > <PUBCHEM_SHAPE_MULTIPOLES> 411.59 5.22 2.4 1.93 2.48 0.58 0.86 0.43 -0.92 0.63 0.08 -1.52 -0.33 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 853.651 > <PUBCHEM_SHAPE_VOLUME> 231.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042414: taxa-4,11-diene