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Showing structure for CHEM020602: Lotrafiban
80274 -OEChem-10091915003D 63 66 0 1 0 0 0 0 0999 V2000 1.0399 -3.4698 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 2.1382 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 1.8210 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4479 -0.3610 2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -1.6839 -0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 2.2762 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 0.5451 0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 0.2340 -2.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -0.1411 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.6960 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 -1.5618 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 0.5311 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 0.0482 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 2.1240 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -2.3842 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -0.3382 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 0.9384 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 2.9322 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -2.3268 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -1.5880 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -1.6515 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -0.9467 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 -0.8208 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -0.1764 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -1.0687 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 0.5022 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7046 -0.1255 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 1.0514 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1228 1.3348 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 0.6693 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5077 0.8024 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -0.2240 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 0.7603 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -1.5118 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -2.1001 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 1.4940 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 0.7152 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 -0.1448 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 -0.9123 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 2.6599 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 2.1019 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -2.5463 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -3.3679 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 0.1484 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -0.4510 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0974 0.4761 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 1.0113 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 3.0966 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 3.9199 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 2.8395 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -2.2541 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.7554 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -1.6787 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -1.5958 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -0.5238 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.4652 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 1.1142 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0182 1.3366 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 2.3749 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 1.6628 -3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.6962 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -0.0457 -4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2051 1.5094 3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 28 2 0 0 0 0 3 31 1 0 0 0 0 3 63 1 0 0 0 0 4 31 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 50 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80274 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 32 68 69 71 8 57 10 20 40 55 9 41 43 30 51 61 29 62 18 64 39 46 34 70 23 45 44 60 72 73 15 33 16 65 24 56 5 42 53 50 37 49 25 67 36 63 48 22 52 54 58 38 66 11 13 14 28 21 2 59 27 31 6 26 47 17 3 19 12 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 15 0.3 16 0.3 17 0.27 18 0.27 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.14 23 -0.15 24 0.1 25 0.44 26 0.43 27 -0.15 28 0.57 29 0.06 3 -0.65 30 0.3 31 0.66 4 -0.57 5 -0.66 50 0.36 51 0.15 52 0.15 56 0.15 57 0.4 6 -0.9 63 0.5 7 -0.87 8 -0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 31 anion 6 20 21 22 23 24 27 rings 6 5 9 11 12 15 16 rings 6 6 10 13 14 17 18 rings 7 7 8 22 24 25 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001399200000001 > <PUBCHEM_MMFF94_ENERGY> 81.7721 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.036 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17822014224344868754 10319926 262 16009030536313415690 10369192 42 18334016103264718583 11017883 126 16987725572152081350 11135609 201 18408038528871350579 11200772 48 15339119052718464045 11200772 71 16917072127054929105 11273773 42 17989211446937641256 12035758 1 17458070369244722655 12633257 1 14923947855684912558 12788726 201 16701748133521003587 13673619 4 7853579002759775334 13690498 29 16271064073487193135 13782708 43 8718553835221144988 14251764 18 13623536757748178306 14251764 30 10159702430229521620 14394314 77 18201445757396030369 14904525 67 18267303123618125521 15131766 46 18341883074892186237 15183329 4 18131342012188156825 15188451 53 13767931238867655123 15276724 80 18059014965198910969 15361156 5 12607393399966587995 15519825 34 15502663753307089529 15685185 35 18199754802906520912 1577012 14 17775283846193036166 16994733 274 17846219934112446385 21033648 144 18408598154309322151 21033648 29 17603865559453579279 21033650 10 15123523492270721986 21298829 104 18272936033487824776 21304303 64 18412266142416640769 21307412 95 12319735873663003533 21315759 40 12468360154460498928 21756936 100 17988926674196089291 23522609 53 17346049853144308947 23559900 14 12822994406228308275 23569914 2 17244944265301816517 25269216 80 16271636876206406269 2748736 6 18339068381133695180 2838139 119 18409719669460444980 3383291 50 15285644317191140577 3610482 184 17060338496654531751 392239 28 16298967376761609045 397830 11 18260842505025371083 406291 66 12396593965696421785 4093350 32 17560809801660854086 437815 12 10807934855717981339 5080951 261 17168422796168736171 5104073 3 17023743382385608051 58902169 19 17275103934224301148 59682541 35 18113628893624904497 6697151 62 17393860883127772259 > <PUBCHEM_SHAPE_MULTIPOLES> 594.56 22.02 2.72 2.18 19.03 0.46 1.03 -19.05 -6.35 3.23 -0.26 -6.09 -0.73 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.443 > <PUBCHEM_SHAPE_VOLUME> 328.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020602: Lotrafiban
