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 BMDB0002261 (2-Hydroxymyristic acid)
1563 -OEChem-09032120243D 45 44 0 1 0 0 0 0 0999 V2000 -5.9440 -1.0446 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 1.5192 1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1701 1.6251 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -0.6477 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -0.0991 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -0.2619 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -0.5630 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -0.8406 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.1301 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -0.2453 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -0.4010 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 0.4806 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -0.9483 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 0.0490 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 -0.5363 0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4609 0.8156 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 0.9679 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -0.3184 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.7429 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 0.9969 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -0.3893 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -0.6031 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 0.8321 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -0.3621 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -1.6488 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -1.9353 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -0.5083 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -0.1181 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 1.2171 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -1.3284 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -0.0212 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -0.7519 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 0.6941 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 0.2990 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 1.5615 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 -0.6167 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 -2.0440 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4138 -1.0219 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 0.1856 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -0.9709 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 1.8871 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 0.6755 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3799 0.4647 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 -0.8765 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 2.4909 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 44 1 0 0 0 0 2 17 1 0 0 0 0 2 45 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 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 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1563 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 14 94 25 7 24 39 104 32 51 82 6 4 57 10 72 88 62 53 107 36 93 37 69 98 90 100 116 52 17 99 91 27 83 22 63 70 58 115 97 19 49 9 60 44 81 71 56 23 74 42 103 15 113 84 2 5 73 38 106 46 8 13 35 59 111 76 20 109 95 67 101 85 86 77 33 3 64 18 41 96 50 34 102 110 114 87 75 92 65 45 47 66 54 108 29 12 40 112 26 68 61 21 16 55 79 11 78 31 48 43 28 105 30 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 15 0.34 17 0.66 2 -0.65 3 -0.57 44 0.4 45 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000061B00000001 > <PUBCHEM_MMFF94_ENERGY> 0.527 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.512 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18412825794399083451 12091667 2 18272090513440998947 125118 31 18334859446428159532 13288520 33 10735870674281116475 13533116 47 18335696097388300162 14123256 10 14620798206419035662 14251764 18 17894347774854071992 14251764 46 11674875602485923291 14428016 248 17167870781713025676 14729087 3 18411418406024129168 155225 1 18411419467810044273 15716309 27 8502367837318982947 17093844 174 18187366541119019411 195137 175 18334582356391128796 20621476 8 18334579023717923238 21095123 145 16009326377781489722 21150785 3 14477242661161207680 21304253 13 18040998466518850460 22224240 67 17822007640851431930 23035841 295 9367347033267113338 23402539 116 18342454842455371991 23521765 1 18341895208401371258 246663 6 11386364838443039296 28498 318 18343586223283985174 33532 11 9439135243395070012 33684 2 15574710313457982186 4325135 7 12103846752516402513 57583515 80 18409731767866346458 59567204 34 18271810077820598321 59682541 35 11314031292930351964 8209 1 14045745928885385066 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 28.68 1.16 0.88 37.64 0.33 0.01 8.94 -0.14 -1.97 0.04 -1.12 0.08 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.151 > <PUBCHEM_SHAPE_VOLUME> 210.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0002261 (2-Hydroxymyristic acid)
