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 BMDB0002392 (Maslinic acid)
73659 -OEChem-09032120283D 82 86 0 1 0 0 0 0 0999 V2000 7.0284 -1.0034 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -3.1145 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 2.7315 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 1.3057 2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.0389 -0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3227 -0.3096 0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8885 -0.2258 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8965 0.6814 -0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5510 0.5769 -0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4254 1.8584 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 1.9750 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -0.3370 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 0.5545 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -0.4805 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5162 -1.1383 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -1.6689 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 1.9723 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 0.8178 -0.1387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4105 1.9154 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.7216 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.9279 -0.5443 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1964 0.3753 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -1.7376 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9643 -1.1222 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 0.0487 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -1.6418 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 0.5040 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 -2.0248 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 1.1455 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 1.4090 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 -0.7901 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 1.6170 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -3.0879 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -2.6382 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.8995 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 0.0395 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 2.8670 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 1.4001 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 2.5417 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 2.5762 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -0.7996 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.7958 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -2.1833 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -2.2066 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -2.2445 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 2.6410 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 2.5345 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 2.0683 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 2.9256 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 1.4912 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 2.6916 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 1.2743 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -1.4235 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 1.4612 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.1298 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -0.0056 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -1.4364 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -1.8220 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -0.2973 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.7709 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 -0.8217 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -1.3483 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -2.5234 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 0.3985 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 1.3131 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.6703 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 0.9896 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 2.2249 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 0.9573 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 2.4103 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 1.5485 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 -0.6887 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 -0.9168 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2630 -0.7274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -3.9988 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -2.7232 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 -3.3676 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 -2.9714 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 -1.9138 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -3.5066 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -3.4153 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 3.2624 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 81 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 24 2 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 41 1 0 0 0 0 15 24 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 32 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73659 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 12 -0.28 14 0.14 15 0.14 18 0.06 2 -0.68 21 0.28 23 0.28 24 -0.29 3 -0.65 32 0.66 4 -0.57 58 0.15 74 0.4 8 0.14 81 0.4 82 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 13 29 30 hydrophobe 3 28 33 34 hydrophobe 3 3 4 32 anion 6 14 18 26 27 28 31 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 15 24 rings 6 7 9 13 16 21 23 rings 6 8 12 14 17 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00011FBB00000001 > <PUBCHEM_MMFF94_ENERGY> 154.9443 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18411138077729749100 11135609 12 17314245526028738139 11545043 162 17632296778463949865 11796584 16 18060424573591389470 12107183 9 18122909720344743529 12107698 1 18059855121015420273 12166972 35 18341896324238742048 12236239 1 18341896281441835116 12596602 18 18202565090149527856 12788726 201 18198919015308731800 13224815 77 17385438813110389153 13583140 156 16845571994007193401 1361 2 18334856130396980418 13782708 43 17418091044064089519 14118638 360 18412261774524201070 14347332 77 18343017831000318879 14840074 17 17313107449187997631 14856354 85 18202287991907729805 14955137 171 18060416940981226392 15082195 135 17460889633613574596 15183329 4 18186240623995435958 15361156 5 18041010505058414484 15788980 27 17894912910181137892 15799311 1 18338246980848075470 17349148 13 18201443583819921521 17844677 252 17917429856077422520 17857418 61 18408038528570481615 18393751 57 16261478720185078001 19958102 18 18259977201810839519 21033648 29 15339121204227943345 21130935 74 18341610392014425450 21236236 1 18410293614466872675 21267235 1 18261394490486174907 21424621 283 13191437424354705655 21859007 373 13613427804771635171 22393880 68 17822560616935795468 22950370 63 18409729543273708084 23522609 53 18192180172671397788 23559900 14 18337101384701248141 23569914 152 17249446662406863759 23569943 247 18045780092528274954 24771293 8 18261391191904390700 3004659 81 18187081733569511578 34797466 226 17418379138049561488 350125 39 18410574003038241145 3633792 109 18113888382563813013 397830 11 16844711166528873850 4015057 19 17967821586480661376 4073 2 18114186375431226322 497634 4 18409728465637850165 5104073 3 18343861113089212496 5109719 28 17843113977537888760 6086070 43 18131626772794075065 7495541 125 17988921214543550440 > <PUBCHEM_SHAPE_MULTIPOLES> 676.23 16.09 2.88 1.63 5.63 0.94 -0.05 6.34 2.77 -1.74 -0.08 -0.25 -0.28 -1.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 1438.949 > <PUBCHEM_SHAPE_VOLUME> 372.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0002392 (Maslinic acid)
