Showing NP-Card for TG(15:0/16:1(9Z)/19:0)[iso6] (NP0341658)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-12 10:16:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-12 10:16:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0341658 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | TG(15:0/16:1(9Z)/19:0)[iso6] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6])TG(15:0/16:1(9Z)/19:0) Mrv1652304032017032D 60 59 0 0 1 0 999 V2000 24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8601 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1460 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4318 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1804 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4662 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7521 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3239 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6097 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8956 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8331 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 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 1 0 0 0 0 19 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 24 6 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 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 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 5 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 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 53 54 1 0 0 0 0 54 55 1 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 M END 3D SDF for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6])TG(15:0/16:1(9Z)/19:0) Mrv1652304032017032D 60 59 0 0 1 0 999 V2000 24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8601 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1460 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4318 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1804 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4662 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7521 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3239 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6097 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8956 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8331 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 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 1 0 0 0 0 19 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 24 6 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 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 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 5 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 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 53 54 1 0 0 0 0 54 55 1 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 M END > <DATABASE_ID> NP0341658 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1 > <INCHI_KEY> LWRQEQMKDSSHAL-YVMYVILJSA-N > <FORMULA> C53H100O6 > <MOLECULAR_WEIGHT> 833.377 > <EXACT_MASS> 832.75199094 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 159 > <JCHEM_AVERAGE_POLARIZABILITY> 111.84844701124617 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl nonadecanoate > <ALOGPS_LOGP> 10.69 > <JCHEM_LOGP> 19.451363357666665 > <ALOGPS_LOGS> -7.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366683 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 251.6089 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.09e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl nonadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6])HEADER PROTEIN 03-APR-20 NONE TITLE NULL COMPND MOLECULE: TG(15:0/16:1(9Z)/19:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-APR-20 0 HETATM 1 C UNK 0 45.069 -12.096 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.275 -13.132 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.481 -12.097 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 45.069 -10.025 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 39.686 -13.132 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 41.875 -15.204 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 44.685 -15.230 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 43.736 -9.255 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 43.736 -7.815 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 42.402 -10.026 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 41.069 -9.255 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 39.736 -10.026 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 38.403 -9.255 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 37.070 -10.026 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 35.737 -9.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 34.404 -10.026 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 33.071 -9.255 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.738 -10.026 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.405 -9.255 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.072 -10.026 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.739 -9.255 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 26.406 -10.026 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 25.073 -9.255 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 40.541 -15.974 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 40.541 -17.415 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 39.208 -15.203 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 37.875 -15.974 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 36.542 -15.203 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 35.209 -15.974 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 33.876 -15.203 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 32.543 -15.974 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.210 -15.203 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 29.877 -15.974 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 28.337 -15.974 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 27.004 -15.203 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.671 -15.974 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.338 -15.203 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.005 -15.974 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.671 -15.203 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.338 -15.974 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 38.353 -12.362 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 38.353 -10.922 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 37.020 -13.133 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 35.687 -12.362 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 34.354 -13.133 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 33.021 -12.362 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.688 -13.133 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.355 -12.362 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 29.021 -13.133 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 27.688 -12.362 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 26.355 -13.133 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 25.022 -12.362 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 23.689 -13.133 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.356 -12.362 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.023 -13.133 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 19.690 -12.362 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 18.357 -13.133 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 17.024 -12.362 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.691 -13.133 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.358 -12.362 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 8 CONECT 5 3 41 CONECT 6 2 24 CONECT 7 2 CONECT 8 4 9 10 CONECT 9 8 CONECT 10 8 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 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 CONECT 24 6 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 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 CONECT 41 5 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 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 MASTER 0 0 0 0 0 0 0 0 60 0 118 0 END SMILES for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6])[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC INCHI for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6])InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1 3D Structure for NP0341658 (TG(15:0/16:1(9Z)/19:0)[iso6]) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C53H100O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 833.3770 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 832.75199 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl nonadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl nonadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LWRQEQMKDSSHAL-YVMYVILJSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |