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Showing structure for #
Mrv1652311081917412D 28 28 0 0 0 0 999 V2000 10001.829710000.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.687810000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.6878 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.4025 9999.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.1169 9999.7139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.117010000.5389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.402410000.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.8316 9999.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.4024 9998.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6876 9998.0654 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10000.0997 9997.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9728 9998.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2756 9997.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.976110000.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.976610001.7765 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9998.153610001.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.690910002.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.565710002.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9749 9999.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2605 9999.7141 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9997.8497 9999.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.260010000.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.4377 9999.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.402010001.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.118410002.1857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10000.705410002.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.835210001.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.531610002.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 1 1 6 0 0 0 5 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 9 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 3 19 1 6 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 2 14 1 1 0 0 0 14 15 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 24 25 1 0 0 0 0 7 24 1 6 0 0 0 M END > <DATABASE_ID> YMDB00006 > <DATABASE_NAME> YMDB > <SMILES> O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1 > <INCHI_KEY> MRVYFOANPDTYBY-YORTWTKJSA-N > <FORMULA> C6H16O18P4 > <MOLECULAR_WEIGHT> 500.0755 > <EXACT_MASS> 499.928709756 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 44 > <JCHEM_AVERAGE_POLARIZABILITY> 34.02574650822298 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid > <ALOGPS_LOGP> -0.45 > <JCHEM_LOGP> -4.2762737773333335 > <ALOGPS_LOGS> -1.64 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -8 > <JCHEM_PKA> 0.690027173722024 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.23738624947649356 > <JCHEM_POLAR_SURFACE_AREA> 307.49999999999994 > <JCHEM_REFRACTIVITY> 79.26659999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.15e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0x9cb64cd8>