Showing NP-Card for trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester (NP0336205)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 05:12:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 05:12:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336205 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester)Mrv2104 05262307442D 33 35 0 0 0 0 999 V2000 -3.6810 -10.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -8.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -11.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -8.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -9.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -9.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -11.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -10.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -7.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -4.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -11.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -10.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -7.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -6.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -5.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -6.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 9 1 1 0 0 0 0 9 2 1 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 11 10 2 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 7 1 0 0 0 0 20 8 1 0 0 0 0 20 17 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 13 2 0 0 0 0 25 14 1 0 0 0 0 26 15 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 20 1 0 0 0 0 30 6 1 0 0 0 0 30 19 1 0 0 0 0 31 8 1 0 0 0 0 31 19 1 0 0 0 0 32 12 1 0 0 0 0 32 18 1 0 0 0 0 33 13 1 0 0 0 0 33 18 1 0 0 0 0 M END 3D SDF for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester)Mrv2104 05262307442D 33 35 0 0 0 0 999 V2000 -3.6810 -10.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -8.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -11.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -8.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -9.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -9.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -11.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -10.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -7.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -4.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -11.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -10.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -7.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -6.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -5.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -6.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 9 1 1 0 0 0 0 9 2 1 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 11 10 2 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 7 1 0 0 0 0 20 8 1 0 0 0 0 20 17 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 13 2 0 0 0 0 25 14 1 0 0 0 0 26 15 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 20 1 0 0 0 0 30 6 1 0 0 0 0 30 19 1 0 0 0 0 31 8 1 0 0 0 0 31 19 1 0 0 0 0 32 12 1 0 0 0 0 32 18 1 0 0 0 0 33 13 1 0 0 0 0 33 18 1 0 0 0 0 M END > <DATABASE_ID> NP0336205 > <DATABASE_NAME> NP-MRD > <SMILES> OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O > <INCHI_IDENTIFIER> InChI=1/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ > <INCHI_KEY> LULOGYYPGZOKQW-DUXPYHPUNA-N > <FORMULA> C20H26O13 > <MOLECULAR_WEIGHT> 474.415 > <EXACT_MASS> 474.137340897 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 46.101075556842716 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <JCHEM_LOGP> -1.7822782033333322 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.651246977224007 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.207041366432335 > <JCHEM_PKA_STRONGEST_BASIC> -3.142379016338922 > <JCHEM_POLAR_SURFACE_AREA> 215.82999999999993 > <JCHEM_REFRACTIVITY> 106.12309999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -6.871 -19.305 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.592 -16.652 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.245 -20.711 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.687 -15.406 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.434 -18.220 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.851 -7.448 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.832 -1.281 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.556 -3.330 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.966 -18.059 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.713 -20.872 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.808 -19.626 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.756 -8.693 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.313 -13.999 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.287 -8.533 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.193 -9.778 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.566 -11.185 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.048 -3.330 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.035 -11.346 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.572 -4.795 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.802 -2.425 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.339 -1.601 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.087 -22.279 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -2.276 -19.787 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -7.845 -13.838 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -7.914 -7.126 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -9.724 -9.617 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -8.471 -12.431 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -6.512 -2.854 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -2.771 -1.281 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -5.477 -6.041 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.032 -4.795 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -5.129 -10.100 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -5.408 -12.753 0.000 0.00 0.00 O+0 CONECT 1 3 9 CONECT 2 4 9 CONECT 3 1 10 CONECT 4 2 13 CONECT 5 9 11 CONECT 6 12 30 CONECT 7 20 21 CONECT 8 20 31 CONECT 9 1 2 5 CONECT 10 3 11 22 CONECT 11 5 10 23 CONECT 12 6 14 32 CONECT 13 4 24 33 CONECT 14 12 15 25 CONECT 15 14 16 26 CONECT 16 15 18 27 CONECT 17 19 20 28 CONECT 18 16 32 33 CONECT 19 17 30 31 CONECT 20 7 8 17 29 CONECT 21 7 CONECT 22 10 CONECT 23 11 CONECT 24 13 CONECT 25 14 CONECT 26 15 CONECT 27 16 CONECT 28 17 CONECT 29 20 CONECT 30 6 19 CONECT 31 8 19 CONECT 32 12 18 CONECT 33 13 18 MASTER 0 0 0 0 0 0 0 0 33 0 70 0 END SMILES for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester)OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O INCHI for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester)InChI=1/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ 3D Structure for NP0336205 (trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H26O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 474.4150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 474.13734 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LULOGYYPGZOKQW-DUXPYHPUNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |