Showing NP-Card for D-Linalool 3-(6''-malonylglucoside) (NP0335496)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 01:52:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 01:52:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335496 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | D-Linalool 3-(6''-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335496 (D-Linalool 3-(6''-malonylglucoside))Mrv2104 05262304242D 28 28 0 0 0 0 999 V2000 4.2868 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 11 2 1 0 0 0 0 11 3 1 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 4 1 0 0 0 0 19 5 1 0 0 0 0 19 8 1 0 0 0 0 20 13 2 0 0 0 0 21 13 1 0 0 0 0 22 14 2 0 0 0 0 23 15 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 10 1 0 0 0 0 26 14 1 0 0 0 0 27 12 1 0 0 0 0 27 18 1 0 0 0 0 28 18 1 0 0 0 0 28 19 1 0 0 0 0 M END 3D SDF for NP0335496 (D-Linalool 3-(6''-malonylglucoside))Mrv2104 05262304242D 28 28 0 0 0 0 999 V2000 4.2868 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 11 2 1 0 0 0 0 11 3 1 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 4 1 0 0 0 0 19 5 1 0 0 0 0 19 8 1 0 0 0 0 20 13 2 0 0 0 0 21 13 1 0 0 0 0 22 14 2 0 0 0 0 23 15 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 10 1 0 0 0 0 26 14 1 0 0 0 0 27 12 1 0 0 0 0 27 18 1 0 0 0 0 28 18 1 0 0 0 0 28 19 1 0 0 0 0 M END > <DATABASE_ID> NP0335496 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C > <INCHI_IDENTIFIER> InChI=1/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21) > <INCHI_KEY> CPXNGRILBNEVQL-UHFFFAOYNA-N > <FORMULA> C19H30O9 > <MOLECULAR_WEIGHT> 402.44 > <EXACT_MASS> 402.188982546 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 41.35531774444452 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid > <JCHEM_LOGP> 1.210010663333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.21124750680771 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.449562223376339 > <JCHEM_PKA_STRONGEST_BASIC> -3.6490857706198923 > <JCHEM_POLAR_SURFACE_AREA> 142.75 > <JCHEM_REFRACTIVITY> 98.11549999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335496 (D-Linalool 3-(6''-malonylglucoside))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 8.002 -8.827 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.772 -4.826 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.232 -7.494 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.669 -6.160 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.667 -6.160 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.003 -8.470 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 -6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -8.470 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -6.160 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 -6.160 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.335 -6.160 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -4.001 -3.850 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -1.334 -3.850 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 1.334 -8.470 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 6.668 -8.470 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 0.000 -6.160 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 CONECT 1 5 CONECT 2 11 CONECT 3 11 CONECT 4 19 CONECT 5 1 19 CONECT 6 7 8 CONECT 7 6 11 CONECT 8 6 19 CONECT 9 13 14 CONECT 10 12 26 CONECT 11 2 3 7 CONECT 12 10 15 27 CONECT 13 9 20 21 CONECT 14 9 22 26 CONECT 15 12 16 23 CONECT 16 15 17 24 CONECT 17 16 18 25 CONECT 18 17 27 28 CONECT 19 4 5 8 28 CONECT 20 13 CONECT 21 13 CONECT 22 14 CONECT 23 15 CONECT 24 16 CONECT 25 17 CONECT 26 10 14 CONECT 27 12 18 CONECT 28 18 19 MASTER 0 0 0 0 0 0 0 0 28 0 56 0 END SMILES for NP0335496 (D-Linalool 3-(6''-malonylglucoside))CC(C)=CCCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C INCHI for NP0335496 (D-Linalool 3-(6''-malonylglucoside))InChI=1/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21) 3D Structure for NP0335496 (D-Linalool 3-(6''-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H30O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 402.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 402.18898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CPXNGRILBNEVQL-UHFFFAOYNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |