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Showing structure for BMDB0062606 (Acetyl-D-carnitine)
18230 -OEChem-12272215173D 31 30 0 1 0 0 0 0 0999 V2000 -0.3217 1.3065 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -1.7633 0.8706 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0375 -1.9224 -1.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 2.4321 -1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -0.9091 0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.0456 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 0.0323 -0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0083 -1.9852 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 0.4641 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.0697 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -0.0846 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -1.3861 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 2.3875 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 3.5436 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -2.0545 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.9552 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -0.0342 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -1.8431 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -1.8883 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -2.9630 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.2086 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 0.3987 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 0.7186 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.1963 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -1.9854 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -1.1478 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 0.7243 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 0.0442 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 3.2865 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 3.8047 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 4.4089 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 18230 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 12 0.91 13 0.66 14 0.06 2 -0.9 3 -0.9 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0000473600000001 > <PUBCHEM_MMFF94_ENERGY> 45.1777 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.427 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17832704951874249964 11322862 65 17404874648104941542 12532896 13 17475508374653431972 12759256 9 18197203969914778234 14648413 74 18264766735070385073 15490181 7 17041478311209176744 15852999 172 17250303551325987883 16945 1 18123461949880192201 17841504 4 18336550533412100683 19021347 4 17041478886824569408 20559304 39 18268999867585094017 20645477 70 18121496028044968871 20711985 344 18122615055354719962 20871998 184 18054507998026256710 21041028 32 18411147930701419393 21524375 3 17402052691330009888 23402539 116 18124859171724853991 23419403 2 17830126421272250532 23552423 10 18194967567859542507 23557571 272 18268146466495164134 23598294 1 17758678854360867554 2748010 2 18412254021744143938 305870 269 17908135826138069769 6992083 37 18130511838407704691 7364860 26 18196658616489750601 81228 2 18122060905799590832 > <PUBCHEM_SHAPE_MULTIPOLES> 259.66 4.13 3.52 1.09 2.67 2.11 0.33 -2.42 -0.4 -3.21 -0.3 0.14 -0.06 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 494.499 > <PUBCHEM_SHAPE_VOLUME> 160.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062606 (Acetyl-D-carnitine)