Showing NP-Card for TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] (NP0338771)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 17:39:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 17:39:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0338771 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] can be biosynthesized from DG(18:1(11Z)/16:1(9Z)/0:0) And linoleoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6])Mrv0541 02251201332D 62 61 0 0 1 0 999 V2000 10.7546 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7546 11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1836 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1836 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1862 7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6151 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3296 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7598 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1887 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1887 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1862 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8993 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9007 7.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 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 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 22 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 4 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 22 62 1 1 0 0 0 M END 3D SDF for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6])Mrv0541 02251201332D 62 61 0 0 1 0 999 V2000 10.7546 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7546 11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4691 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1836 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1836 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1862 7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6151 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3296 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7598 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1887 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1887 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1862 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8993 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9007 7.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 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 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 22 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 4 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 22 62 1 1 0 0 0 M END > <DATABASE_ID> NP0338771 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,27,52H,4-15,17-18,22,26,28-51H2,1-3H3/t52-/m0/s1 > <INCHI_KEY> MNILNAZWJQGFRP-MPLRIKRWSA-N > <FORMULA> C55H98O6 > <MOLECULAR_WEIGHT> 855.363 > <EXACT_MASS> 854.736340868 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 112.98845610318979 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate > <ALOGPS_LOGP> 10.74 > <JCHEM_LOGP> 19.254735717666666 > <ALOGPS_LOGS> -8.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366706 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 264.1607 > <JCHEM_ROTATABLE_BOND_COUNT> 50 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.54e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6])HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 20.075 23.911 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.075 22.371 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.409 21.601 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.409 20.061 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.743 19.291 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.743 17.751 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 24.076 16.981 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 24.076 15.441 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 25.410 14.671 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 26.744 15.441 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.077 14.671 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 29.411 15.441 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 30.745 14.671 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 32.078 15.441 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 33.412 14.671 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 34.746 15.441 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 36.079 14.671 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 37.413 15.441 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 37.413 16.981 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 38.747 14.671 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 40.081 15.441 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 41.414 14.671 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.748 15.441 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 44.082 14.671 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 45.415 15.441 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 45.415 16.981 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 46.749 14.671 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 48.083 15.441 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 49.416 14.671 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 50.750 15.441 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 52.084 14.671 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 53.417 15.441 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 54.751 14.671 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 56.085 15.441 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 57.418 14.671 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 58.752 15.441 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 58.752 16.981 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 60.086 17.751 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 60.086 19.291 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 61.419 20.061 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 61.419 21.601 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 62.753 22.371 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 62.753 23.911 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 41.414 13.131 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 40.081 12.361 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 38.747 13.131 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 40.081 10.821 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.747 10.051 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 38.747 8.511 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 37.413 7.741 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 37.413 6.201 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 36.079 5.431 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 36.079 3.891 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.746 3.121 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.746 1.581 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 33.412 0.811 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 32.078 1.581 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.745 0.811 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 29.411 1.581 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 28.077 0.811 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.744 1.581 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 42.748 13.901 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 44 62 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 CONECT 44 22 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 CONECT 62 22 MASTER 0 0 0 0 0 0 0 0 62 0 122 0 END SMILES for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6])[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC INCHI for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6])InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,27,52H,4-15,17-18,22,26,28-51H2,1-3H3/t52-/m0/s1 3D Structure for NP0338771 (TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6]) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C55H98O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 855.3630 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 854.73634 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,27,52H,4-15,17-18,22,26,28-51H2,1-3H3/t52-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MNILNAZWJQGFRP-MPLRIKRWSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB027595 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |