Showing NP-Card for Sanguiin H10 (NP0334019)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:42:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:42:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sanguiin H10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ellagitannin constituent of Sanguisorba officinalis (burnet bloodwort). Sanguiin H10 is found in tea and herbs and spices. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334019 (Sanguiin H10)
Mrv1652305221920392D
122134 0 0 1 0 999 V2000
3.2442 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6468 -9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3476 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9705 -14.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3572 -13.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3074 -15.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2820 -12.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0334019 (Sanguiin H10)
Mrv1652305221920392D
122134 0 0 1 0 999 V2000
3.2442 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6468 -9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 -8.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -16.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3476 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9705 -14.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3572 -13.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 -9.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3074 -15.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1505 -14.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -6.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3294 -16.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0039 -4.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4593 -14.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8878 -12.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0195 -3.9321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1323 -15.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8194 -15.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4636 -12.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0399 -10.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6884 -13.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -4.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 -10.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 1 2 0 0 0 0
12 2 1 0 0 0 0
13 3 2 0 0 0 0
13 4 1 0 0 0 0
14 5 2 0 0 0 0
15 6 2 0 0 0 0
16 7 2 0 0 0 0
17 8 2 0 0 0 0
18 9 2 0 0 0 0
19 1 1 0 0 0 0
20 2 2 0 0 0 0
21 3 1 0 0 0 0
22 5 1 0 0 0 0
23 6 1 0 0 0 0
24 7 1 0 0 0 0
25 8 1 0 0 0 0
26 9 1 0 0 0 0
27 4 2 0 0 0 0
28 10 1 0 0 0 0
29 11 1 0 0 0 0
30 14 1 0 0 0 0
31 16 1 0 0 0 0
31 30 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
33 32 1 0 0 0 0
34 15 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 19 2 0 0 0 0
37 20 1 0 0 0 0
38 21 2 0 0 0 0
38 27 1 0 0 0 0
39 22 2 0 0 0 0
40 24 2 0 0 0 0
41 25 2 0 0 0 0
42 26 2 0 0 0 0
43 23 2 0 0 0 0
44 30 2 0 0 0 0
44 39 1 0 0 0 0
45 31 2 0 0 0 0
45 40 1 0 0 0 0
46 32 2 0 0 0 0
46 41 1 0 0 0 0
47 33 2 0 0 0 0
47 42 1 0 0 0 0
48 34 2 0 0 0 0
48 43 1 0 0 0 0
49 35 1 0 0 0 0
50 49 2 0 0 0 0
51 50 1 0 0 0 0
53 52 1 0 0 0 0
54 28 1 0 0 0 0
54 52 1 0 0 0 0
55 29 1 0 0 0 0
56 36 1 0 0 0 0
56 51 2 0 0 0 0
57 55 1 0 0 0 0
58 57 1 0 0 0 0
59 12 1 0 0 0 0
60 13 1 0 0 0 0
61 14 1 0 0 0 0
62 15 1 0 0 0 0
63 16 1 0 0 0 0
64 17 1 0 0 0 0
65 18 1 0 0 0 0
66 36 1 0 0 0 0
67 53 1 0 0 0 0
68 58 1 0 0 0 0
69 19 1 0 0 0 0
70 20 1 0 0 0 0
71 21 1 0 0 0 0
72 22 1 0 0 0 0
73 23 1 0 0 0 0
74 24 1 0 0 0 0
75 25 1 0 0 0 0
76 26 1 0 0 0 0
77 37 1 0 0 0 0
78 38 1 0 0 0 0
79 39 1 0 0 0 0
80 40 1 0 0 0 0
81 41 1 0 0 0 0
82 42 1 0 0 0 0
83 43 1 0 0 0 0
84 44 1 0 0 0 0
85 45 1 0 0 0 0
86 46 1 0 0 0 0
87 47 1 0 0 0 0
88 48 1 0 0 0 0
89 49 1 0 0 0 0
90 50 1 0 0 0 0
91 51 1 0 0 0 0
52 92 1 1 0 0 0
53 93 1 6 0 0 0
94 59 2 0 0 0 0
95 60 2 0 0 0 0
96 61 2 0 0 0 0
97 62 2 0 0 0 0
98 63 2 0 0 0 0
99 64 2 0 0 0 0
100 65 2 0 0 0 0
101 66 2 0 0 0 0
102 10 1 0 0 0 0
102 61 1 0 0 0 0
103 11 1 0 0 0 0
103 62 1 0 0 0 0
104 27 1 0 0 0 0
104 56 1 0 0 0 0
105 28 1 0 0 0 0
105 67 1 0 0 0 0
106 29 1 0 0 0 0
106 68 1 0 0 0 0
107 54 1 0 0 0 0
107 63 1 0 0 0 0
108 55 1 0 0 0 0
108 66 1 0 0 0 0
109 57 1 0 0 0 0
109 64 1 0 0 0 0
110 58 1 0 0 0 0
110 65 1 0 0 0 0
111 60 1 0 0 0 0
67111 1 1 0 0 0
112 59 1 0 0 0 0
68112 1 1 0 0 0
28113 1 6 0 0 0
29114 1 1 0 0 0
52115 1 6 0 0 0
53116 1 1 0 0 0
54117 1 1 0 0 0
55118 1 6 0 0 0
57119 1 1 0 0 0
58120 1 6 0 0 0
67121 1 6 0 0 0
68122 1 6 0 0 0
M END
> <DATABASE_ID>
NP0334019
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@]3([H])[C@@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]34[H])=C1)O2
> <INCHI_IDENTIFIER>
InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2/t28-,29-,52-,53-,54-,55-,57+,58-,67+,68-/m1/s1
> <INCHI_KEY>
GMFLQAPBSLUKQB-PZAKKHDASA-N
> <FORMULA>
C68H48O44
> <MOLECULAR_WEIGHT>
1569.0823
> <EXACT_MASS>
1568.151844904
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
139.15581347378716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,19R,20R,22R)-36-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
4.464297959999999
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.190758420410665
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.127314111384028
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922750532
> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000007
> <JCHEM_REFRACTIVITY>
353.40089999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19R,20R,22R)-36-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334019 (Sanguiin H10)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 6.056 -2.548 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.204 -0.967 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.541 -18.295 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.351 -16.337 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.758 -30.234 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.449 -8.073 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.478 -26.432 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.233 -13.152 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.583 -8.190 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.733 -25.158 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.519 -6.488 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.586 -2.378 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.011 -17.839 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.507 -28.889 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.028 -8.667 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.948 -26.602 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.321 -11.912 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.496 -9.430 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.143 -1.307 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.292 0.273 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.410 -17.250 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.548 -31.556 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.674 -9.006 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.391 -27.673 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.615 -14.563 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.053 -8.360 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.221 -15.291 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.724 -23.979 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.236 -7.340 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.047 -28.865 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.330 -28.013 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.790 -12.081 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.878 -10.841 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.833 -10.195 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.842 -11.374 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.371 -11.831 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.761 0.103 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.750 -15.748 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.088 -31.532 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.773 -29.083 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.085 -14.733 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.435 -9.770 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.478 -10.534 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.837 -30.187 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 19.242 -29.253 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.172 -13.492 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.347 -11.011 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.058 -11.128 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 15.973 -12.419 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.633 -13.921 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.162 -14.378 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.535 -22.020 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.404 -20.975 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.195 -23.522 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.618 -8.751 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.031 -13.333 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.088 -8.920 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.175 -7.680 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.499 -3.618 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 13.142 -18.884 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.199 -28.076 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 15.367 -7.276 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.705 -25.082 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 7.394 -10.032 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.557 -8.806 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 11.887 -11.419 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 13.933 -21.431 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.793 -6.269 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 3.613 -1.477 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 7.910 1.684 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 7.939 -17.706 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 14.799 -32.901 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 20.095 -8.412 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 22.921 -27.503 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 7.528 -15.803 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.140 -7.119 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 4.849 1.344 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 8.619 -14.702 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 17.878 -32.854 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 21.685 -30.324 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 4.467 -16.143 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -0.096 -9.940 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 19.703 -11.467 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 19.377 -30.163 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 18.624 -30.664 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 2.642 -13.662 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 1.729 -12.421 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 16.862 -12.655 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 17.207 -13.341 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 16.764 -14.967 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 13.822 -15.880 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 18.005 -21.564 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 15.744 -19.473 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 10.029 -3.448 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 14.613 -18.427 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 13.051 -29.103 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 16.515 -6.250 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 20.096 -24.420 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 6.027 -9.260 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 7.672 -9.365 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 11.075 -12.728 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 13.538 -26.686 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 14.059 -6.464 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 11.561 -13.789 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 13.593 -22.933 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 10.324 -6.099 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 17.679 -23.933 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 10.861 -10.271 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 8.470 -10.331 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 6.645 -7.850 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 12.802 -20.386 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 7.881 -5.029 0.000 0.00 0.00 O+0 HETATM 113 H UNK 0 15.576 -25.261 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 12.416 -8.330 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 17.665 -23.066 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 16.875 -20.518 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 16.218 -25.062 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 12.146 -8.946 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 10.000 -10.161 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 9.706 -7.510 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 14.273 -19.929 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 7.263 -6.439 0.000 0.00 0.00 H+0 CONECT 1 12 19 CONECT 2 12 20 CONECT 3 13 21 CONECT 4 13 27 CONECT 5 14 22 CONECT 6 15 23 CONECT 7 16 24 CONECT 8 17 25 CONECT 9 18 26 CONECT 10 28 102 CONECT 11 29 103 CONECT 12 1 2 59 CONECT 13 3 4 60 CONECT 14 5 30 61 CONECT 15 6 34 62 CONECT 16 7 31 63 CONECT 17 8 32 64 CONECT 18 9 33 65 CONECT 19 1 37 69 CONECT 20 2 37 70 CONECT 21 3 38 71 CONECT 22 5 39 72 CONECT 23 6 43 73 CONECT 24 7 40 74 CONECT 25 8 41 75 CONECT 26 9 42 76 CONECT 27 4 38 104 CONECT 28 10 54 105 113 CONECT 29 11 55 106 114 CONECT 30 14 31 44 CONECT 31 16 30 45 CONECT 32 17 33 46 CONECT 33 18 32 47 CONECT 34 15 35 48 CONECT 35 34 36 49 CONECT 36 35 56 66 CONECT 37 19 20 77 CONECT 38 21 27 78 CONECT 39 22 44 79 CONECT 40 24 45 80 CONECT 41 25 46 81 CONECT 42 26 47 82 CONECT 43 23 48 83 CONECT 44 30 39 84 CONECT 45 31 40 85 CONECT 46 32 41 86 CONECT 47 33 42 87 CONECT 48 34 43 88 CONECT 49 35 50 89 CONECT 50 49 51 90 CONECT 51 50 56 91 CONECT 52 53 54 92 115 CONECT 53 52 67 93 116 CONECT 54 28 52 107 117 CONECT 55 29 57 108 118 CONECT 56 36 51 104 CONECT 57 55 58 109 119 CONECT 58 57 68 110 120 CONECT 59 12 94 112 CONECT 60 13 95 111 CONECT 61 14 96 102 CONECT 62 15 97 103 CONECT 63 16 98 107 CONECT 64 17 99 109 CONECT 65 18 100 110 CONECT 66 36 101 108 CONECT 67 53 105 111 121 CONECT 68 58 106 112 122 CONECT 69 19 CONECT 70 20 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 25 CONECT 76 26 CONECT 77 37 CONECT 78 38 CONECT 79 39 CONECT 80 40 CONECT 81 41 CONECT 82 42 CONECT 83 43 CONECT 84 44 CONECT 85 45 CONECT 86 46 CONECT 87 47 CONECT 88 48 CONECT 89 49 CONECT 90 50 CONECT 91 51 CONECT 92 52 CONECT 93 53 CONECT 94 59 CONECT 95 60 CONECT 96 61 CONECT 97 62 CONECT 98 63 CONECT 99 64 CONECT 100 65 CONECT 101 66 CONECT 102 10 61 CONECT 103 11 62 CONECT 104 27 56 CONECT 105 28 67 CONECT 106 29 68 CONECT 107 54 63 CONECT 108 55 66 CONECT 109 57 64 CONECT 110 58 65 CONECT 111 60 67 CONECT 112 59 68 CONECT 113 28 CONECT 114 29 CONECT 115 52 CONECT 116 53 CONECT 117 54 CONECT 118 55 CONECT 119 57 CONECT 120 58 CONECT 121 67 CONECT 122 68 MASTER 0 0 0 0 0 0 0 0 122 0 268 0 END SMILES for NP0334019 (Sanguiin H10)[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@]3([H])[C@@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]34[H])=C1)O2 INCHI for NP0334019 (Sanguiin H10)InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2/t28-,29-,52-,53-,54-,55-,57+,58-,67+,68-/m1/s1 3D Structure for NP0334019 (Sanguiin H10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H48O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1569.0823 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1568.15184 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,19R,20R,22R)-36-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,19R,20R,22R)-36-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@]3([H])[C@@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]34[H])=C1)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2/t28-,29-,52-,53-,54-,55-,57+,58-,67+,68-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GMFLQAPBSLUKQB-PZAKKHDASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB018795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
