Showing NP-Card for Quercetin 3-O-glucosyl-rutinoside (NP0339426)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 21:47:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 21:47:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339426 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quercetin 3-O-glucosyl-rutinoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339426 (Quercetin 3-O-glucosyl-rutinoside)Mrv2104 05272300192D 54 59 0 0 0 0 999 V2000 -7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 4.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 -2.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5844 -3.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7659 -3.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2669 -2.9918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5864 -2.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4049 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -3.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -4.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 -4.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -0.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0249 -0.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6124 -0.1453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0249 0.5692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8499 0.5692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2624 -0.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 -1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7978 -5.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7978 -6.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0833 -6.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3688 -6.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3688 -5.4397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0833 -5.0272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6543 -5.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -6.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 -7.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5122 -6.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5122 -7.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 2 0 0 0 0 2 21 1 0 0 0 0 4 18 1 0 0 0 0 16 19 1 0 0 0 0 9 38 1 0 0 0 0 12 20 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 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 43 1 1 0 0 0 25 28 1 6 0 0 0 24 29 1 6 0 0 0 23 30 1 1 0 0 0 22 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 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 32 37 1 0 0 0 0 36 38 1 1 0 0 0 35 39 1 6 0 0 0 34 40 1 1 0 0 0 33 41 1 6 0 0 0 32 42 1 1 0 0 0 42 43 1 0 0 0 0 49 30 1 1 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 44 49 1 0 0 0 0 48 50 1 6 0 0 0 47 51 1 1 0 0 0 46 52 1 6 0 0 0 45 53 1 1 0 0 0 53 54 1 0 0 0 0 M END 3D SDF for NP0339426 (Quercetin 3-O-glucosyl-rutinoside)
Mrv2104 05272300192D
54 59 0 0 0 0 999 V2000
-7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9039 -2.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5844 -3.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7659 -3.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2669 -2.9918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5864 -2.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4049 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 -3.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -4.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0833 -4.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7223 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -0.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0249 -0.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6124 -0.1453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0249 0.5692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8499 0.5692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2624 -0.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -0.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7978 -5.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7978 -6.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0833 -6.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3688 -6.2647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3688 -5.4397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0833 -5.0272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6543 -5.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 -6.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0833 -7.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5122 -6.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5122 -7.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
8 17 2 0 0 0 0
2 21 1 0 0 0 0
4 18 1 0 0 0 0
16 19 1 0 0 0 0
9 38 1 0 0 0 0
12 20 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 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 43 1 1 0 0 0
25 28 1 6 0 0 0
24 29 1 6 0 0 0
23 30 1 1 0 0 0
22 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 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
32 37 1 0 0 0 0
36 38 1 1 0 0 0
35 39 1 6 0 0 0
34 40 1 1 0 0 0
33 41 1 6 0 0 0
32 42 1 1 0 0 0
42 43 1 0 0 0 0
49 30 1 1 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
44 49 1 0 0 0 0
48 50 1 6 0 0 0
47 51 1 1 0 0 0
46 52 1 6 0 0 0
45 53 1 1 0 0 0
53 54 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339426
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(49-9)48-8-17-20(40)23(43)26(46)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,31+,32-,33-/s2
> <INCHI_KEY>
MQXXKEBHYDWCDM-JZTHPWQRNA-N
> <FORMULA>
C33H40O21
> <MOLECULAR_WEIGHT>
772.662
> <EXACT_MASS>
772.206208308
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
72.39944184410018
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
> <JCHEM_LOGP>
-2.6395966206666657
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.872497093983851
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372404755170796
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833613742737383
> <JCHEM_POLAR_SURFACE_AREA>
344.67
> <JCHEM_REFRACTIVITY>
172.5584
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339426 (Quercetin 3-O-glucosyl-rutinoside)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -13.291 5.476 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.625 4.706 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.625 3.166 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.291 2.396 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.957 3.166 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.957 4.706 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -10.624 5.476 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -10.624 2.396 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.290 3.166 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.290 4.706 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.956 5.476 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.623 7.786 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.956 7.016 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.623 4.706 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.289 5.476 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.289 7.016 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -10.624 0.856 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -13.291 0.856 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.955 7.786 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -6.623 9.326 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -15.959 5.476 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -12.887 -5.198 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.291 -6.618 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.763 -6.811 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.832 -5.585 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.428 -4.165 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -11.956 -3.972 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -8.304 -5.778 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -10.167 -8.231 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -13.222 -7.844 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -14.415 -5.005 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.186 -1.605 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.646 -1.605 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.876 -0.271 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.646 1.063 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.186 1.063 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.956 -0.271 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.956 2.396 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -4.876 2.396 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -3.336 -0.271 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -4.876 -2.939 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.956 -2.939 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.496 -2.939 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -14.556 -10.154 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -14.556 -11.694 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.222 -12.464 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.888 -11.694 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.888 -10.154 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.222 -9.384 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -10.555 -9.384 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -10.555 -12.464 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -13.222 -14.004 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -15.889 -12.464 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -15.889 -14.004 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 21 CONECT 3 2 4 CONECT 4 3 5 18 CONECT 5 4 6 8 CONECT 6 1 7 5 CONECT 7 6 10 CONECT 8 5 9 17 CONECT 9 8 10 38 CONECT 10 7 9 11 CONECT 11 10 13 14 CONECT 12 13 16 20 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 12 15 19 CONECT 17 8 CONECT 18 4 CONECT 19 16 CONECT 20 12 CONECT 21 2 CONECT 22 23 27 31 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 28 CONECT 26 25 27 43 CONECT 27 26 22 CONECT 28 25 CONECT 29 24 CONECT 30 23 49 CONECT 31 22 CONECT 32 33 37 42 CONECT 33 32 34 41 CONECT 34 33 35 40 CONECT 35 34 36 39 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 9 36 CONECT 39 35 CONECT 40 34 CONECT 41 33 CONECT 42 32 43 CONECT 43 26 42 CONECT 44 45 49 CONECT 45 44 46 53 CONECT 46 45 47 52 CONECT 47 46 48 51 CONECT 48 47 49 50 CONECT 49 30 48 44 CONECT 50 48 CONECT 51 47 CONECT 52 46 CONECT 53 45 54 CONECT 54 53 MASTER 0 0 0 0 0 0 0 0 54 0 118 0 END SMILES for NP0339426 (Quercetin 3-O-glucosyl-rutinoside)C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0339426 (Quercetin 3-O-glucosyl-rutinoside)InChI=1/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(49-9)48-8-17-20(40)23(43)26(46)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,31+,32-,33-/s2 3D Structure for NP0339426 (Quercetin 3-O-glucosyl-rutinoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H40O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 772.6620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 772.20621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(49-9)48-8-17-20(40)23(43)26(46)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,31+,32-,33-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQXXKEBHYDWCDM-JZTHPWQRNA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
