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Showing structure for #
Mrv1652303062020122D 32 35 0 0 0 0 999 V2000 9999.976210000.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8391 9999.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6978 9997.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5515 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9762 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1260 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9998.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9997.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1260 9997.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8374 9998.7328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.8374 9997.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5519 9997.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2664 9997.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.264410000.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5499 9999.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5499 9999.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2644 9998.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9789 9999.9780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9788 9999.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7635 9998.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2483 9999.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.763510000.2330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.763510001.0580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.479210001.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192810001.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908510001.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10003.624210001.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337810001.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.624210000.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908510002.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049910001.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.479210000.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 3 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 11 1 0 0 0 0 6 10 1 0 0 0 0 10 2 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 10 1 0 0 0 0 16 4 1 6 0 0 0 13 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 6 0 0 0 23 24 1 0 0 0 0 23 31 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 18 1 0 0 0 0 22 21 1 0 0 0 0 17 19 1 0 0 0 0 19 5 1 6 0 0 0 14 18 1 0 0 0 0 18 1 1 1 0 0 0 M END > <DATABASE_ID> YMDB00543 > <DATABASE_NAME> YMDB > <SMILES> [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 > <INCHI_KEY> DNVPQKQSNYMLRS-APGDWVJJSA-N > <FORMULA> C28H44O > <MOLECULAR_WEIGHT> 396.659 > <EXACT_MASS> 396.339216037 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 51.061177321579876 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol > <ALOGPS_LOGP> 7.39 > <JCHEM_LOGP> 6.632406989000003 > <ALOGPS_LOGS> -6.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.270805421445605 > <JCHEM_PKA_STRONGEST_BASIC> -1.3681497086596925 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 127.13169999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for #<Compound:0xaf2e2138>