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Showing structure for CHEM030334: Ursololactone
131752031 -OEChem-03242306123D 86 91 0 1 0 0 0 0 0999 V2000 -2.6820 -1.1237 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -2.6760 -1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 0.4483 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 2.7448 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.3706 0.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3679 0.0895 -0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1723 -1.0648 0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6654 -0.0343 -0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8112 0.6304 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4986 -0.6511 0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2056 -0.3850 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4821 0.9614 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.3513 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.3670 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -0.6581 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6255 -1.4274 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -1.0533 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 1.8833 0.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0990 -1.7882 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 0.8637 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 -0.5323 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -2.4091 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -0.7615 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -1.6233 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 0.8652 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.0026 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5533 0.7068 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.5511 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 0.5094 0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4441 0.7890 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 3.1592 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -2.0567 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -0.7566 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4395 3.1764 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 1.6473 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 1.4300 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.8841 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 0.8122 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 1.1272 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.9462 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.3691 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -2.3814 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -0.4773 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.1253 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 0.2497 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -2.2555 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 -0.5915 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -1.9516 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.2755 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 1.7770 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -1.9480 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -2.7450 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 1.2661 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 0.6148 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.6837 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -1.4281 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 -0.4841 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -2.2815 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -3.0948 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -2.9829 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 1.7632 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 1.0244 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0717 2.1672 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6282 0.7875 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 0.5805 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -2.5285 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -1.4702 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -1.5811 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 1.3563 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 0.0412 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 1.7399 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 3.2951 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 3.1413 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 4.0507 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 -2.1638 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -2.0807 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -2.9460 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -0.6629 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -1.6829 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 0.0806 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5344 3.1527 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 4.1389 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 3.1445 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 0.7938 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0691 2.3930 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 0.9757 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 35 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 31 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 27 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 29 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 36 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752031 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 6 7 5 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.06 2 -0.57 24 0.66 29 0.28 3 -0.43 35 0.66 36 0.06 4 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 4 acceptor 3 23 32 33 hydrophobe 6 11 15 23 25 29 30 rings 6 5 6 7 8 12 14 rings 6 7 8 11 15 16 19 rings 6 9 10 18 21 26 27 rings 8 1 5 6 9 10 13 17 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 07DA605F00000002 > <PUBCHEM_MMFF94_ENERGY> 170.8832 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18409733950232011185 10290309 65 17203616956392850175 11456790 92 18260826008514988248 11578080 2 17916874500153460671 11991303 11 16917060105267147996 12035758 1 16008755696913192033 12236239 1 18408321064715603955 12422481 6 17677329377629481311 12788726 201 18270404880279463097 12895837 130 18412829101192001117 13224815 77 17749390347306267783 13583140 156 17346588665165488615 13690498 29 17774149249710967527 13726171 33 18128826240086422921 13811026 1 17894912936009152634 13911987 19 16630245836068596861 14394314 77 18334016060316156533 14849402 71 18188211009015389004 14856354 85 18342735265149680487 15352257 5 8862948277533727968 1577012 14 18408882919119717488 15840311 113 18189622640353580645 16994733 274 18271803558112516384 17349148 13 16877661236242061502 17980427 23 18259988175762965317 18603816 31 11891340897785547705 19377110 9 18113614577602354368 2026 5 10447113619149704636 20511986 3 18187075127487810605 21033648 144 17676761024407261199 21033648 29 18340783567047447471 21130935 74 17967814916428340363 21298829 104 18260552229792454596 21756936 100 18409728495127750983 21792961 116 15985116189349401460 22122407 14 18337683013262075696 23559900 14 17845380959306285535 23569914 152 14184821826926798317 23569914 2 17480809322302510984 23569943 247 16662598858109979690 23576562 1 15410028778166222401 24771293 8 18113899407914154220 2838139 119 18340768256190825780 34797466 226 17917438635185611340 3633792 109 17604136049043267343 3680242 22 17458344100569491608 392239 28 16805322214767228328 4073 2 18261116287678802562 4093350 32 18341616984736217350 4098825 35 18272654515529480774 44802255 64 17704354368565711349 4616759 239 18114461266022645376 5080951 261 15936693778523796859 5104073 3 17749392563477458816 5265222 85 18130785706544173206 5758199 1 18113619006531203552 > <PUBCHEM_SHAPE_MULTIPOLES> 717.39 18.37 2.76 1.67 16.66 1.1 0.05 11.78 2.71 -1.56 0.16 0.21 -0.49 -1.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1536.34 > <PUBCHEM_SHAPE_VOLUME> 394.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030334: Ursololactone
