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 BMDB0000380 (2-Hydroxyestradiol-3-methyl ether)
13267935 -OEChem-03232312033D 48 51 0 1 0 0 0 0 0999 V2000 5.4792 1.3297 0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 2.2029 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -0.3093 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 0.6309 0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5420 -0.6717 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0653 -0.8503 -0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2595 0.3352 -0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5876 0.4766 -0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3735 1.8122 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -1.7358 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.7023 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -1.0099 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -2.1668 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 0.7400 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 0.1711 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.3474 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.1073 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 1.2671 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -1.2476 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 1.1123 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -0.1440 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -0.1901 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.6229 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.8520 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 0.2848 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 0.6910 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.8484 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 2.7629 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -2.6048 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -2.0933 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 1.8929 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 2.5155 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -1.1585 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 -1.4058 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -3.0222 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -2.1700 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 1.6871 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 0.7108 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -0.0634 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -2.6403 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -3.1701 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 1.1056 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 2.2591 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -2.2309 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 2.9895 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.9539 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -0.3407 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 0.8074 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 45 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13267935 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.08 22 0.28 3 -0.36 42 0.4 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00CA73DF00000001 > <PUBCHEM_MMFF94_ENERGY> 84.9711 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.695 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261387905990217120 10411042 1 17114380339095193559 10967382 1 18410572860218400302 11578080 2 13900536674425163000 11595378 159 17603852391226319664 12011746 2 18412547600439926462 12107183 9 17832420891195183489 12236239 1 17561367283530212727 12251169 10 18335137626246406887 12390115 104 18271540688738972081 12403259 415 18413386523116246105 12507560 40 18409729538952321613 12592029 89 18335141968590640963 12596602 18 16805325517454823305 12788726 201 17775291517368877696 13140716 1 18120375612103643587 13402501 40 18410573959386967764 13533116 47 17775007851510452382 13675066 3 18342172280171388292 14178342 30 18051953004140652706 14341114 176 18409736153085815403 14790565 3 18408891741347164276 14866123 147 17118611277012794290 15042514 8 18191592054731549195 15081414 286 18343308054709574588 15196674 1 18410009905663842156 15256400 18 18410573963676764228 15295992 7 17846213418446714898 15536298 74 18341892978585422534 1601671 61 18408885140177316716 16945 1 18194955473316052686 17349148 13 18412821391540640453 1813 80 16877663448461274084 18186145 218 17704067417046605587 19141452 34 18341894138137201111 19591789 44 18265330608178472614 200 152 18131626790569380461 20028762 73 18271242832968608743 20261772 1 18410011056841853303 21033648 29 18271512144154240833 21267235 1 18336273374629550558 21279426 13 18196092144895236030 21421861 104 17823683197740416466 22182313 1 18263648368689336263 22854114 59 18411983559475010879 23402539 116 18343576357005368357 23558518 356 17684083965432780066 23559900 14 18341047416016497350 3004659 81 18261395499803483142 335352 9 18338514128299008358 34934 24 18339355366521583806 350125 39 18409453596152217397 3545911 37 18412828001606098068 4214541 1 18409166588977970197 465052 167 17894918433487936267 495365 180 17274810394562889914 5104073 3 18335701581364763217 542803 24 17203330013510690233 59755656 215 18336828598448399103 69090 78 18342171193634697191 9709674 26 18410859892656380446 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 11.43 2.18 0.94 4.53 0.27 0.38 -1.71 2.89 -0.19 -0.26 0.11 -0.13 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 943.551 > <PUBCHEM_SHAPE_VOLUME> 238 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000380 (2-Hydroxyestradiol-3-methyl ether)
