Showing NP-Card for Pseudoginsenoside RT3 (NP0334959)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-10 23:15:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-10 23:15:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0334959 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pseudoginsenoside RT3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on Pseudoginsenoside RT3. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0334959 (Pseudoginsenoside RT3)Mrv2104 05262301472D 54 59 0 0 0 0 999 V2000 3.2672 6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 4.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 4.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 5.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 2.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 2.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 6.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 3.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -2.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 6.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 6.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 4.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 -0.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 4.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 3.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 20 1 1 0 0 0 0 20 2 1 0 0 0 0 20 10 2 0 0 0 0 21 11 1 0 0 0 0 22 16 1 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 26 16 1 0 0 0 0 27 12 1 0 0 0 0 28 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 34 24 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 3 1 0 0 0 0 37 4 1 0 0 0 0 37 27 1 0 0 0 0 37 34 1 0 0 0 0 38 5 1 0 0 0 0 38 14 1 0 0 0 0 38 26 1 0 0 0 0 38 34 1 0 0 0 0 39 6 1 0 0 0 0 39 15 1 0 0 0 0 39 28 1 0 0 0 0 40 7 1 0 0 0 0 40 17 1 0 0 0 0 40 26 1 0 0 0 0 40 39 1 0 0 0 0 41 8 1 0 0 0 0 41 13 1 0 0 0 0 41 21 1 0 0 0 0 42 18 1 0 0 0 0 43 22 1 0 0 0 0 44 23 1 0 0 0 0 45 27 1 0 0 0 0 46 29 1 0 0 0 0 47 30 1 0 0 0 0 48 31 1 0 0 0 0 49 32 1 0 0 0 0 50 33 1 0 0 0 0 51 19 1 0 0 0 0 51 35 1 0 0 0 0 52 24 1 0 0 0 0 52 35 1 0 0 0 0 53 25 1 0 0 0 0 53 36 1 0 0 0 0 54 36 1 0 0 0 0 54 41 1 0 0 0 0 M END 3D SDF for NP0334959 (Pseudoginsenoside RT3)Mrv2104 05262301472D 54 59 0 0 0 0 999 V2000 3.2672 6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 4.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 4.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 5.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 2.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 2.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 6.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 3.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -2.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 6.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 6.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 4.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 -0.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 4.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 3.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 20 1 1 0 0 0 0 20 2 1 0 0 0 0 20 10 2 0 0 0 0 21 11 1 0 0 0 0 22 16 1 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 26 16 1 0 0 0 0 27 12 1 0 0 0 0 28 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 34 24 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 3 1 0 0 0 0 37 4 1 0 0 0 0 37 27 1 0 0 0 0 37 34 1 0 0 0 0 38 5 1 0 0 0 0 38 14 1 0 0 0 0 38 26 1 0 0 0 0 38 34 1 0 0 0 0 39 6 1 0 0 0 0 39 15 1 0 0 0 0 39 28 1 0 0 0 0 40 7 1 0 0 0 0 40 17 1 0 0 0 0 40 26 1 0 0 0 0 40 39 1 0 0 0 0 41 8 1 0 0 0 0 41 13 1 0 0 0 0 41 21 1 0 0 0 0 42 18 1 0 0 0 0 43 22 1 0 0 0 0 44 23 1 0 0 0 0 45 27 1 0 0 0 0 46 29 1 0 0 0 0 47 30 1 0 0 0 0 48 31 1 0 0 0 0 49 32 1 0 0 0 0 50 33 1 0 0 0 0 51 19 1 0 0 0 0 51 35 1 0 0 0 0 52 24 1 0 0 0 0 52 35 1 0 0 0 0 53 25 1 0 0 0 0 53 36 1 0 0 0 0 54 36 1 0 0 0 0 54 41 1 0 0 0 0 M END > <DATABASE_ID> NP0334959 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 > <INCHI_KEY> QIVXKAIEVIJKLD-UHFFFAOYNA-N > <FORMULA> C41H70O13 > <MOLECULAR_WEIGHT> 770.998 > <EXACT_MASS> 770.481642314 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 124 > <JCHEM_AVERAGE_POLARIZABILITY> 86.07862183796716 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_LOGP> 1.3118366586666654 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.457715863355732 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.926093331945841 > <JCHEM_PKA_STRONGEST_BASIC> -2.9275261399915413 > <JCHEM_POLAR_SURFACE_AREA> 218.98999999999995 > <JCHEM_REFRACTIVITY> 197.69250000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0334959 (Pseudoginsenoside RT3)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 6.099 11.415 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.664 8.808 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.553 -1.413 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.573 -1.404 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.250 3.627 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.079 1.343 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.586 3.598 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.146 5.892 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.654 8.155 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.124 9.622 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.120 3.653 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.911 2.075 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.149 7.829 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.581 2.851 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.220 2.404 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.920 4.402 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.570 0.558 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.373 10.781 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.110 -2.511 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.629 9.948 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.210 4.896 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.590 5.178 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.117 -4.051 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.901 -0.218 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.907 10.311 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.913 2.862 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.905 0.535 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.253 4.413 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.214 -4.826 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.767 11.347 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.700 10.877 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.551 -4.062 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.027 9.372 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.238 0.547 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.557 -2.522 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.113 8.337 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.568 -0.229 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.244 2.087 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.246 2.874 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.577 2.098 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.680 6.362 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.700 12.286 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -1.596 6.718 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.454 -4.815 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -8.235 -0.240 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.207 -6.366 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -1.093 12.852 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 1.840 11.912 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -2.881 -4.838 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 2.493 8.902 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -0.227 -1.746 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -2.894 -1.758 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -1.580 8.807 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 0.213 6.832 0.000 0.00 0.00 O+0 CONECT 1 20 CONECT 2 20 CONECT 3 37 CONECT 4 37 CONECT 5 38 CONECT 6 39 CONECT 7 40 CONECT 8 41 CONECT 9 10 13 CONECT 10 9 20 CONECT 11 15 21 CONECT 12 14 27 CONECT 13 9 41 CONECT 14 12 38 CONECT 15 11 39 CONECT 16 22 26 CONECT 17 24 40 CONECT 18 25 42 CONECT 19 23 51 CONECT 20 1 2 10 CONECT 21 11 28 41 CONECT 22 16 28 43 CONECT 23 19 29 44 CONECT 24 17 34 52 CONECT 25 18 30 53 CONECT 26 16 38 40 CONECT 27 12 37 45 CONECT 28 21 22 39 CONECT 29 23 32 46 CONECT 30 25 31 47 CONECT 31 30 33 48 CONECT 32 29 35 49 CONECT 33 31 36 50 CONECT 34 24 37 38 CONECT 35 32 51 52 CONECT 36 33 53 54 CONECT 37 3 4 27 34 CONECT 38 5 14 26 34 CONECT 39 6 15 28 40 CONECT 40 7 17 26 39 CONECT 41 8 13 21 54 CONECT 42 18 CONECT 43 22 CONECT 44 23 CONECT 45 27 CONECT 46 29 CONECT 47 30 CONECT 48 31 CONECT 49 32 CONECT 50 33 CONECT 51 19 35 CONECT 52 24 35 CONECT 53 25 36 CONECT 54 36 41 MASTER 0 0 0 0 0 0 0 0 54 0 118 0 END SMILES for NP0334959 (Pseudoginsenoside RT3)CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O INCHI for NP0334959 (Pseudoginsenoside RT3)InChI=1/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 3D Structure for NP0334959 (Pseudoginsenoside RT3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H70O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 770.9980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 770.48164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QIVXKAIEVIJKLD-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 |
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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 |