Showing NP-Card for (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] (NP0335892)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:44:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:44:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335892 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])
Mrv2104 05262306162D
59 65 0 0 0 0 999 V2000
5.2175 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 3.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 8.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 4.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 6.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 8.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 3.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 9.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 9.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 4.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 7.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 4.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 9.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 4.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 10.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 9.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 4.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 8.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 6.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 7.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 4.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
14 3 1 0 0 0 0
14 7 2 0 0 0 0
15 4 1 0 0 0 0
15 8 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 16 1 0 0 0 0
18 5 1 0 0 0 0
19 6 1 0 0 0 0
20 7 1 0 0 0 0
20 18 2 0 0 0 0
21 8 1 0 0 0 0
21 19 2 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 13 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 14 1 0 0 0 0
33 16 1 0 0 0 0
34 15 1 0 0 0 0
34 17 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 35 1 0 0 0 0
39 9 1 0 0 0 0
40 10 1 0 0 0 0
41 18 1 0 0 0 0
42 25 1 0 0 0 0
43 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 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 1 1 0 0 0 0
50 20 1 0 0 0 0
51 2 1 0 0 0 0
51 21 1 0 0 0 0
52 12 1 0 0 0 0
52 33 1 0 0 0 0
53 11 1 0 0 0 0
53 34 1 0 0 0 0
54 13 1 0 0 0 0
54 36 1 0 0 0 0
55 19 1 0 0 0 0
55 38 1 0 0 0 0
56 22 1 0 0 0 0
56 36 1 0 0 0 0
57 23 1 0 0 0 0
57 37 1 0 0 0 0
58 24 1 0 0 0 0
58 38 1 0 0 0 0
59 35 1 0 0 0 0
59 37 1 0 0 0 0
M END
3D MOL for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])3D SDF for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])
Mrv2104 05262306162D
59 65 0 0 0 0 999 V2000
5.2175 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 3.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 8.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 4.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 6.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 8.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 3.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 9.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 9.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 4.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 7.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 4.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 9.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 4.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 10.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 9.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 4.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 8.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 6.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 7.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 4.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
14 3 1 0 0 0 0
14 7 2 0 0 0 0
15 4 1 0 0 0 0
15 8 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 16 1 0 0 0 0
18 5 1 0 0 0 0
19 6 1 0 0 0 0
20 7 1 0 0 0 0
20 18 2 0 0 0 0
21 8 1 0 0 0 0
21 19 2 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 13 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 14 1 0 0 0 0
33 16 1 0 0 0 0
34 15 1 0 0 0 0
34 17 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 35 1 0 0 0 0
39 9 1 0 0 0 0
40 10 1 0 0 0 0
41 18 1 0 0 0 0
42 25 1 0 0 0 0
43 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 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 1 1 0 0 0 0
50 20 1 0 0 0 0
51 2 1 0 0 0 0
51 21 1 0 0 0 0
52 12 1 0 0 0 0
52 33 1 0 0 0 0
53 11 1 0 0 0 0
53 34 1 0 0 0 0
54 13 1 0 0 0 0
54 36 1 0 0 0 0
55 19 1 0 0 0 0
55 38 1 0 0 0 0
56 22 1 0 0 0 0
56 36 1 0 0 0 0
57 23 1 0 0 0 0
57 37 1 0 0 0 0
58 24 1 0 0 0 0
58 38 1 0 0 0 0
59 35 1 0 0 0 0
59 37 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335892
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3
> <INCHI_KEY>
VICAQHYHEATZHF-UHFFFAOYNA-N
> <FORMULA>
C38H52O21
> <MOLECULAR_WEIGHT>
844.813
> <EXACT_MASS>
844.300108694
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
84.48944986523574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-3.531979837333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.878162888270435
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90605702327461
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957631734
> <JCHEM_POLAR_SURFACE_AREA>
314.83000000000004
> <JCHEM_REFRACTIVITY>
192.07120000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])PDB for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])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 9.739 -6.756 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.071 5.804 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.745 -4.331 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.924 3.379 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.220 -5.795 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.449 4.844 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.281 -3.507 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.388 2.555 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.359 16.561 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.553 7.637 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.370 -1.722 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.299 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.575 11.847 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.775 -3.186 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.894 2.235 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.835 -1.246 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.835 0.294 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.727 -6.116 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.942 5.164 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.757 -4.971 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.088 4.019 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.148 16.241 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.522 6.492 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.051 10.382 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.178 17.385 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.998 5.028 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.558 10.062 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.685 17.065 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.968 3.883 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.033 8.597 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.160 15.600 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.461 4.203 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.299 -1.722 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.370 0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.003 7.453 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.130 14.456 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4.985 5.668 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.497 7.773 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.835 18.025 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 8.077 9.101 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 7.203 -7.580 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.702 18.850 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.504 4.707 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 4.588 11.206 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 3.715 18.209 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 7.444 2.418 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 5.540 8.277 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 4.667 15.280 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 4.431 3.059 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 9.264 -5.291 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -1.595 4.340 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.204 -0.476 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 1.465 -0.476 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 2.606 12.991 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.466 6.629 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 0.624 14.776 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 6.016 6.812 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 1.021 9.238 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 3.479 5.988 0.000 0.00 0.00 O+0 CONECT 1 50 CONECT 2 51 CONECT 3 5 14 CONECT 4 6 15 CONECT 5 3 18 CONECT 6 4 19 CONECT 7 14 20 CONECT 8 15 21 CONECT 9 22 39 CONECT 10 23 40 CONECT 11 16 53 CONECT 12 17 52 CONECT 13 24 54 CONECT 14 3 7 33 CONECT 15 4 8 34 CONECT 16 11 17 33 CONECT 17 12 16 34 CONECT 18 5 20 41 CONECT 19 6 21 55 CONECT 20 7 18 50 CONECT 21 8 19 51 CONECT 22 9 25 56 CONECT 23 10 26 57 CONECT 24 13 27 58 CONECT 25 22 28 42 CONECT 26 23 29 43 CONECT 27 24 30 44 CONECT 28 25 31 45 CONECT 29 26 32 46 CONECT 30 27 35 47 CONECT 31 28 36 48 CONECT 32 29 37 49 CONECT 33 14 16 52 CONECT 34 15 17 53 CONECT 35 30 38 59 CONECT 36 31 54 56 CONECT 37 32 57 59 CONECT 38 35 55 58 CONECT 39 9 CONECT 40 10 CONECT 41 18 CONECT 42 25 CONECT 43 26 CONECT 44 27 CONECT 45 28 CONECT 46 29 CONECT 47 30 CONECT 48 31 CONECT 49 32 CONECT 50 1 20 CONECT 51 2 21 CONECT 52 12 33 CONECT 53 11 34 CONECT 54 13 36 CONECT 55 19 38 CONECT 56 22 36 CONECT 57 23 37 CONECT 58 24 38 CONECT 59 35 37 MASTER 0 0 0 0 0 0 0 0 59 0 130 0 END 3D PDB for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])SMILES for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1 INCHI for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])InChI=1/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3 Structure for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside])
3D Structure for NP0335892 ((+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C38H52O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 844.8130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 844.30011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VICAQHYHEATZHF-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
