Showing NP-Card for Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside (NP0353610)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-24 05:02:24 UTC | |||||||||||||||
| Updated at | 2026-02-24 08:01:31 UTC | |||||||||||||||
| NP-MRD ID | NP0353610 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/8149 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside | |||||||||||||||
| Description | Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside was first documented in 2021 (PMID: 34463498). | |||||||||||||||
| Structure |  MOL for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)
Mrv2104 03252302142D
59 63 0 0 1 0 999 V2000
-0.3272 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1018 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -4.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5307 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -6.0909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2452 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9597 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -4.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6741 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -3.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1031 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1031 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -6.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6741 -7.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -6.5034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8163 -7.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -8.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -4.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 -4.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -2.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -4.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -3.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -1.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -0.5116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8785 0.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 0.9164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8286 1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 2.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 0.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4776 1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 0.2456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3520 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5773 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 1 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
16 13 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 11 1 0 0 0 0
20 21 1 1 0 0 0
22 9 1 0 0 0 0
22 5 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
7 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
7 38 1 1 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 6 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
54 51 1 0 0 0 0
54 55 1 1 0 0 0
54 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
58 49 1 0 0 0 0
58 59 1 1 0 0 0
M END
3D MOL for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)3D SDF for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)
Mrv2104 03252302142D
59 63 0 0 1 0 999 V2000
-0.3272 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1018 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -4.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5307 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -6.0909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2452 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9597 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -4.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6741 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -3.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1031 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -6.0909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1031 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -6.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6741 -7.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 -6.5034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8163 -7.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -8.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -4.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 -4.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -2.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -4.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -3.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -1.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 -0.5116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8785 0.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 0.9164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8286 1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 2.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 0.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4776 1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 0.2456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3520 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5773 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 1 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
16 13 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 11 1 0 0 0 0
20 21 1 1 0 0 0
22 9 1 0 0 0 0
22 5 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
7 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
7 38 1 1 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 6 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
54 51 1 0 0 0 0
54 55 1 1 0 0 0
54 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
58 49 1 0 0 0 0
58 59 1 1 0 0 0
M END
> <DATABASE_ID>
NP0353610
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)O[C@@H]1C[C@@](C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(C)=O)(OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C39H48O20/c1-19(42)53-24-14-39(59-28(44)13-12-21-8-4-3-5-9-21,15-25(35(24)54-20(2)43)56-37-34(50)32(48)30(46)27(17-41)58-37)38(51)52-18-22-10-6-7-11-23(22)55-36-33(49)31(47)29(45)26(16-40)57-36/h3-13,24-27,29-37,40-41,45-50H,14-18H2,1-2H3/b13-12+/t24-,25-,26-,27-,29-,30-,31+,32+,33-,34-,35-,36-,37-,39+/m1/s1
> <INCHI_KEY>
BRAPIYAMUPCLBE-YAZOKGOTSA-N
> <FORMULA>
C39H48O20
> <MOLECULAR_WEIGHT>
836.793
> <EXACT_MASS>
836.273893946
$$$$
3D-SDF for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)PDB for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)HEADER PROTEIN 25-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-23 0 HETATM 1 C UNK 0 -0.611 -9.830 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.611 -11.370 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.944 -12.140 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 0.723 -12.140 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 2.057 -11.370 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.057 -9.830 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.390 -9.060 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.724 -9.830 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.724 -11.370 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 6.058 -12.140 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 7.391 -11.370 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.391 -9.830 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 8.725 -9.060 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.725 -7.520 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 10.059 -6.750 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.059 -9.830 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.392 -9.060 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 10.059 -11.370 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 11.392 -12.140 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 8.725 -12.140 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 8.725 -13.680 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.390 -12.140 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.390 -13.680 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 4.724 -14.450 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.058 -13.680 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.724 -15.990 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 1.128 -7.646 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 0.312 -8.952 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 0.405 -6.287 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.134 -6.233 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.857 -4.873 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.396 -4.819 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.119 -3.460 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.303 -2.154 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.764 -2.207 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.041 -3.567 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.113 -7.700 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.652 -7.646 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 3.297 -6.394 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 4.020 -5.034 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.204 -3.728 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.665 -3.782 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.849 -2.476 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.572 -1.116 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.111 -1.063 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.927 -2.369 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.466 -2.315 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 6.189 -0.955 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 5.373 0.351 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 6.096 1.711 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.280 3.017 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.003 4.376 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 7.635 1.764 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 8.358 3.124 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 8.451 0.458 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 9.990 0.512 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 7.728 -0.901 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 8.544 -2.207 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 22 CONECT 6 5 7 CONECT 7 6 8 27 38 CONECT 8 7 9 CONECT 9 8 10 22 CONECT 10 9 11 CONECT 11 10 12 20 CONECT 12 11 13 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 11 21 CONECT 21 20 CONECT 22 9 5 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 7 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 32 CONECT 38 7 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 58 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 49 59 CONECT 59 58 MASTER 0 0 0 0 0 0 0 0 59 0 126 0 END 3D PDB for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)SMILES for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)CC(=O)O[C@@H]1C[C@@](C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(C)=O)(OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)InChI=1S/C39H48O20/c1-19(42)53-24-14-39(59-28(44)13-12-21-8-4-3-5-9-21,15-25(35(24)54-20(2)43)56-37-34(50)32(48)30(46)27(17-41)58-37)38(51)52-18-22-10-6-7-11-23(22)55-36-33(49)31(47)29(45)26(16-40)57-36/h3-13,24-27,29-37,40-41,45-50H,14-18H2,1-2H3/b13-12+/t24-,25-,26-,27-,29-,30-,31+,32+,33-,34-,35-,36-,37-,39+/m1/s1 Structure for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside)
3D Structure for NP0353610 (Salicinoyl quinate 1-O-trans-cinnamoyl-3,4-O-acetyl-5-O-β-d-glucopyranoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C39H48O20 | |||||||||||||||
| Average Mass | 836.7930 Da | |||||||||||||||
| Monoisotopic Mass | 836.27389 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(=O)O[C@@H]1C[C@@](C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(C)=O)(OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C39H48O20/c1-19(42)53-24-14-39(59-28(44)13-12-21-8-4-3-5-9-21,15-25(35(24)54-20(2)43)56-37-34(50)32(48)30(46)27(17-41)58-37)38(51)52-18-22-10-6-7-11-23(22)55-36-33(49)31(47)29(45)26(16-40)57-36/h3-13,24-27,29-37,40-41,45-50H,14-18H2,1-2H3/b13-12+/t24-,25-,26-,27-,29-,30-,31+,32+,33-,34-,35-,36-,37-,39+/m1/s1 | |||||||||||||||
| InChI Key | BRAPIYAMUPCLBE-YAZOKGOTSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
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| 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 | |||||||||||||||
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