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Showing structure for BMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)
21116917 -OEChem-03232313153D 79 82 0 1 0 0 0 0 0999 V2000 6.6472 3.3174 0.4615 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -3.4519 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 1.9807 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 4.2908 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 2.9400 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 3.9594 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 0.3701 1.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6461 2.7265 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6524 2.4261 0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9985 0.1957 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -1.4377 0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5349 -1.1143 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7901 -1.9149 0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4498 -0.7806 -0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9123 -1.1464 -1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8192 -0.7198 0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7707 -1.5123 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1012 0.0313 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.3176 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -2.2914 1.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4837 -2.3265 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.7732 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -2.6102 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 0.0236 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -2.3193 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 -0.2869 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.6158 -0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9019 -2.3440 -2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 1.2320 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 0.8378 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3199 -0.2145 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 0.3990 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -0.1694 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 0.1596 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2875 0.4927 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6124 1.9642 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.5094 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -2.8159 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 0.0913 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 0.2535 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 -1.9103 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 0.9410 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 0.2888 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 0.5782 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.0845 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -1.4852 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -3.3744 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -2.2820 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -1.3160 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -2.5938 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -3.5602 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -2.8045 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.3393 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -0.3375 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -2.7438 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -3.1362 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -2.0350 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 0.1024 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 -0.5825 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -1.5881 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -2.0788 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -3.2181 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -2.6622 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 1.9419 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 1.7291 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 0.5026 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 0.7645 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 -0.9264 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -4.1715 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 0.6937 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 1.3196 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.0321 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 -1.1365 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 0.6035 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 4.3843 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9604 0.0255 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3038 0.1421 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0396 -0.0371 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8813 3.6788 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 20 1 0 0 0 0 2 69 1 0 0 0 0 3 30 1 0 0 0 0 4 75 1 0 0 0 0 7 34 2 0 0 0 0 8 36 1 0 0 0 0 8 79 1 0 0 0 0 9 36 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 76 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21116917 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 13 14 8 5 10 12 2 6 4 11 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.67 10 -0.73 2 -0.68 20 0.28 3 -0.46 30 0.28 33 0.06 34 0.57 35 0.36 36 0.66 4 -0.68 5 -0.65 6 -0.65 69 0.4 7 -0.57 75 0.5 76 0.37 79 0.5 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 2 acceptor 1 2 donor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 36 anion 4 1 4 5 6 anion 5 11 12 16 21 22 rings 6 11 12 13 14 18 19 rings 6 13 14 15 17 20 23 rings 6 15 17 24 26 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 014237F500000001 > <PUBCHEM_MMFF94_ENERGY> 107.9436 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.444 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16732707172386509486 10066227 49 9223230754765884825 10533779 47 17458615680548208050 10693767 8 10735888261486846412 10816530 90 17560794442029908049 11135609 127 18059852883490134622 11181472 205 17986399885011772585 11578080 2 18338231691033709418 11578821 258 18343866598618089393 12035758 1 16660637488021203863 12522641 24 18262515888814014050 12539765 74 18201721726424906687 12838862 33 17095516302529912135 13165053 371 18187927236283935757 13383661 66 10955385945874316208 13782708 43 8430323415486971787 14040221 8 16845021104074000251 14251757 52 18272932709203684157 14537116 161 17131829863215255505 14617042 71 18411421730603753001 14675020 138 15791729693781451611 14747282 305 10665222683883194185 15131766 46 18058719351136821668 15183329 4 12967123901072134311 15198563 99 14189304725375786107 15475509 35 12324229599577246452 15604295 49 18410853219533151973 15840311 113 18409168792311822647 16991971 28 11671779382480152557 16994733 274 18201996685297178265 17686467 74 18260551144072745701 19301679 30 11314295140338321863 2026 5 9006518103273257864 20771845 140 14490189397340188145 20771845 171 17274827913159848222 20771845 65 18046336441248935002 21033648 29 17968096451412766147 21130935 74 18186803565507389427 21521721 280 18335136480176337379 21792934 111 17458338603301587575 22149856 69 17459193993478275381 23522609 53 16557932051595210123 23559900 14 17967823752109763894 23576562 1 14835539459275738473 24771293 8 18187924031899982453 27425 322 18343021116350282830 34797466 226 18273216369876111455 3525247 18 17553188214233189840 3711267 37 18272377422037143129 4093350 32 18341896255862143879 4112364 45 18408876339815856826 4258327 124 17775006842583170687 4340502 62 17676206861841045203 4403749 210 18339645646466828531 444735 82 18410293610030000341 45270241 37 17917717868532519239 5104073 3 17241600620666081911 54076057 255 17775563152105553627 9962374 69 8430312416450370552 > <PUBCHEM_SHAPE_MULTIPOLES> 692.78 27.15 4 1.76 70.25 3.57 0.21 33.59 -4.94 -8.25 -1.7 -1.67 -0.74 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1430.912 > <PUBCHEM_SHAPE_VOLUME> 399.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)
