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Showing structure for CHEM030458: 3beta-Hydroxy-22(30)-hopen-29-al
131752053 -OEChem-03232321553D 80 84 0 1 0 0 0 0 0999 V2000 6.5000 -1.0093 0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2868 1.1384 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.4189 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7583 0.6134 0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3489 -0.9080 0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6456 -0.6593 -0.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8445 -1.1234 -0.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1969 -0.5772 0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7669 0.7645 -0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6105 0.1507 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4560 -2.1411 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 1.8924 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.9567 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 1.6421 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 1.9878 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 1.3965 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -2.1510 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 0.9487 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 -1.7760 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -0.2550 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4956 0.3304 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 0.7991 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 -1.7013 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -1.5542 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -0.7211 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -0.4076 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2353 -1.4255 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 1.4226 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 2.0430 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0189 0.6367 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 1.2944 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 0.8874 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -0.7818 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 -0.7353 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 0.7144 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 0.3307 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -2.3876 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -3.0179 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 1.9527 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 2.7888 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -1.9763 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -2.8376 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.5121 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 1.9438 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 2.9040 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 2.1233 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.3201 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 2.2670 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -2.1147 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -3.1833 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -2.2321 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -2.5791 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -0.2935 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -0.5961 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 1.1565 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 0.4106 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 1.0338 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 1.6422 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -0.0789 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -2.3516 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -1.8042 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -2.2928 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -2.0325 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -0.7226 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.2052 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -1.0946 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -1.4618 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0018 -0.2294 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -2.3527 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -1.0357 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 1.5615 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 0.7606 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 2.4068 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 2.1385 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 3.0262 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 1.7946 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 -1.8180 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 1.9436 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 0.4399 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 1.5432 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 77 1 0 0 0 0 2 31 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 27 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752053 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 6 1 7 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 2 -0.57 20 0.14 26 0.28 30 -0.12 31 0.5 32 -0.3 77 0.4 78 0.06 79 0.15 80 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 32 hydrophobe 3 18 28 29 hydrophobe 5 7 10 17 20 23 rings 6 3 4 5 6 11 13 rings 6 3 5 7 10 14 16 rings 6 4 6 8 9 12 15 rings 6 8 9 18 19 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 07DA607500000003 > <PUBCHEM_MMFF94_ENERGY> 170.5533 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.843 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17822014220187343673 10066227 112 18410011035678396213 10835480 77 18201716310196560240 10906281 52 18339095859590546134 11089746 13 17346596379074256857 11135609 187 18193565699652395396 11578080 2 16517354493230653439 12166972 35 9655574114878923755 12236239 1 18131635603298939680 12422481 6 18334581243746348231 12516196 113 18272369784482139529 12616971 3 17023188266125668967 12788726 201 17703242753688602320 13533116 47 17131556033475419222 13583140 156 15482669113002504263 13782708 43 16805314458436392866 13811026 1 18412824702744706259 13914758 101 14045750288024028675 14251764 18 18341898519768279139 14341114 176 18408891723976987981 14790565 3 18410579508479608169 14840074 17 18186241744675880543 14955137 171 17604159206758172469 15142383 8 18260261923771918932 15183329 4 18343869904676387121 15196674 1 18410013264339050870 15238133 3 17346326968634502201 15361156 5 18335427914564554927 15461852 350 16415473879176692413 15484559 13 16606576365288884564 15537594 2 17749106686280972027 1577012 14 18261111919844170788 15788980 27 17988644133313050262 15840311 113 18260837003124519245 15849732 13 18186523198842302077 16110190 28 18410299133446866653 17349148 13 14490187198812634974 1813 80 17167580518146498548 20511986 3 17703781561599119138 21033648 29 17917136290989423914 21130935 74 18413388761121612626 21150785 3 14549014403334388769 21267235 1 18409453557998515630 21279426 13 18412270527525281527 21792934 111 18339348679041213480 23522609 53 18193303924862425116 23559900 14 18410288155516168105 23576562 1 16772659091645558489 24771293 8 17970064655275018660 2838139 119 17561366171735343097 3004659 81 18408045113736443726 335352 9 18411138034648233663 350125 39 18409168817950114629 3633792 109 18340201887701873813 3680242 22 18261106366583527514 4073 2 18041285468696282802 4093350 32 17418100879760697702 4340502 62 18410009944977891654 5104073 3 18338515343204898266 58260988 393 15792006736557751373 59755656 215 18335984173169938485 6009941 240 18333736823179969859 6086070 43 17274532226747777497 6328613 192 18411705387423440777 7226269 152 18343305834659817425 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 17.38 2.29 1.46 6.17 0.3 0.11 -4.11 1.02 -0.36 -0.14 0.3 -0.12 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1367.432 > <PUBCHEM_SHAPE_VOLUME> 361.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030458: 3beta-Hydroxy-22(30)-hopen-29-al
