Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
Search
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 BMDB0000390 (3a,7b,12b-Trihydroxy-5b-cholanoic acid)
5283872 -OEChem-03232312143D 69 72 0 1 0 0 0 0 0999 V2000 -0.9639 1.9531 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.3379 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.1443 2.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 1.4088 2.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 -0.2164 1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.2264 -0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1682 -0.9815 0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3214 -1.1781 -0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9693 0.2343 -0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5086 0.1521 -0.7477 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3810 -0.2673 -0.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3386 1.1797 -1.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1643 1.1040 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -0.6763 0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0387 -2.1987 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -1.9947 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4776 -1.6850 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -2.0525 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.5546 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.9446 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 0.0280 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3102 0.0748 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.5161 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 2.2883 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 1.4550 1.5677 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8871 -0.1025 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 1.4143 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 0.8018 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 0.5850 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -0.3718 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -1.7439 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.7454 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 0.4529 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 1.7287 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 2.1313 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 0.7464 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -0.8522 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -2.5908 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -3.0108 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -1.5734 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -2.3793 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 -1.6522 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -2.6813 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -2.5842 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 2.1887 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 1.4360 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -1.0691 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -1.9465 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 -0.3981 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -0.7070 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 0.1804 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -0.5114 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -0.6665 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -1.4944 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.1081 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 3.2453 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 2.5518 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 1.3428 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 1.6513 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 0.1321 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -1.1458 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -3.8118 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 2.1620 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 1.3627 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 1.7878 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 3.0088 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 0.5941 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 1.8543 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 1.2762 3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283872 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 7 5 1 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A02000000003 > <PUBCHEM_MMFF94_ENERGY> 109.7459 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.232 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17676204710225641989 10554248 39 15482111549318283213 10674148 151 18130240311277170732 11578080 2 18129660949446356002 11763715 3 13262966135138765095 11954058 11 13767914694816999376 12422481 6 17750216072101422872 12553582 1 17967532384889011998 12596602 18 18131634495799024299 12633257 1 17822010964385771055 12892183 10 18262236617139233989 12925494 130 17973432218714523965 13140716 1 17969501704709004652 13224815 77 18336532919998996870 13533116 47 18341335496115079186 13540713 4 17824811252823899815 13726171 33 17754757231793739212 13782708 43 14923945682832088817 14790565 3 17752218441821957812 15163728 17 16630256839753482649 15183329 4 11600006523214755963 15238133 3 16774068562541178786 15475509 35 14996279240633995296 15840311 113 18130514046390458753 17349148 13 17095519582613406054 1813 80 15502380015046137671 18222031 100 8430319038862556162 18785283 64 17459482215379616589 19377110 9 18411697721181084955 19438510 23 17631439228567468624 1979834 28 18186806867666683299 20775438 99 9222362071101050392 21033648 29 18269555112673076770 21267235 1 17894918373801882502 21637258 2 13912319110137848145 21792934 111 18041268869375430325 22149856 69 18114193999747061409 22182313 1 17751061544814003006 23559900 14 18042674014991914270 23569914 152 10012539271362599865 23569914 2 16984580981470801105 268830 7 17846205653283090749 2838139 119 16343706470272546465 29717793 49 8358260332765650371 3004659 81 14404912362443440412 3472631 163 17346878961867693225 34797466 226 16414920871550302301 350125 39 18114457873789544030 3680242 22 18260257564833703456 392239 28 18335689572493856161 4340502 62 18408887347415928011 465052 167 16226052197069274380 5104073 3 18335978752652790235 59682541 52 11167951212613652497 633830 44 17489584541566212959 7970288 3 14058097777718664232 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 13.55 2.45 2.29 15.77 0.99 0.87 -4.33 10.3 -1.95 0.14 0.25 -1.13 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.962 > <PUBCHEM_SHAPE_VOLUME> 317.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000390 (3a,7b,12b-Trihydroxy-5b-cholanoic acid)
