Showing NP-Card for Degalloylrugosin F (NP0334027)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:44:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:44:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Degalloylrugosin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isolated from leaves of Corylus heterophylla (Siberian filbert). Degalloylrugosin F is found in nuts. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334027 (Degalloylrugosin F)
Mrv1652305221920402D
133146 0 0 1 0 999 V2000
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M END
3D SDF for NP0334027 (Degalloylrugosin F)
Mrv1652305221920402D
133146 0 0 1 0 999 V2000
15.3434 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9270 -7.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4334 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9386 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -7.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9237 -4.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7494 -2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3519 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6605 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6898 -7.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.7901 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3379 -6.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7309 -6.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4611 -3.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5618 -6.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3826 -6.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6826 -2.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8569 -3.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9239 -6.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8417 -7.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -4.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 -5.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1846 -4.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 -2.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 -3.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4497 -3.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7683 -4.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4730 -3.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 -5.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3676 -5.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1454 -6.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -5.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -4.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8382 -5.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0566 -3.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6548 -4.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8804 -4.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5085 -4.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8328 -4.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -5.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9082 -5.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -4.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4918 -5.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -3.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9474 -4.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 2 0 0 0 0
14 2 1 0 0 0 0
15 3 2 0 0 0 0
15 4 1 0 0 0 0
16 5 2 0 0 0 0
17 6 2 0 0 0 0
18 7 2 0 0 0 0
19 8 2 0 0 0 0
20 9 2 0 0 0 0
21 11 2 0 0 0 0
22 10 2 0 0 0 0
23 1 1 0 0 0 0
24 2 2 0 0 0 0
25 3 1 0 0 0 0
26 4 2 0 0 0 0
27 5 1 0 0 0 0
28 6 1 0 0 0 0
29 7 1 0 0 0 0
30 8 1 0 0 0 0
31 9 1 0 0 0 0
32 10 1 0 0 0 0
33 11 1 0 0 0 0
34 12 1 0 0 0 0
35 13 1 0 0 0 0
36 16 1 0 0 0 0
37 17 1 0 0 0 0
37 36 1 0 0 0 0
38 19 1 0 0 0 0
39 20 1 0 0 0 0
39 38 1 0 0 0 0
40 18 1 0 0 0 0
41 21 1 0 0 0 0
41 40 1 0 0 0 0
42 23 2 0 0 0 0
42 24 1 0 0 0 0
43 25 2 0 0 0 0
43 26 1 0 0 0 0
44 27 2 0 0 0 0
45 28 2 0 0 0 0
46 30 2 0 0 0 0
47 31 2 0 0 0 0
48 29 2 0 0 0 0
49 32 2 0 0 0 0
50 33 2 0 0 0 0
51 36 2 0 0 0 0
51 44 1 0 0 0 0
52 37 2 0 0 0 0
52 45 1 0 0 0 0
53 38 2 0 0 0 0
53 46 1 0 0 0 0
54 39 2 0 0 0 0
54 47 1 0 0 0 0
55 40 2 0 0 0 0
55 48 1 0 0 0 0
56 41 2 0 0 0 0
56 50 1 0 0 0 0
57 49 1 0 0 0 0
58 22 1 0 0 0 0
58 57 2 0 0 0 0
59 34 1 0 0 0 0
60 35 1 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
63 61 1 0 0 0 0
64 62 1 0 0 0 0
65 14 1 0 0 0 0
66 15 1 0 0 0 0
67 16 1 0 0 0 0
68 21 1 0 0 0 0
69 18 1 0 0 0 0
70 17 1 0 0 0 0
71 19 1 0 0 0 0
72 20 1 0 0 0 0
73 22 1 0 0 0 0
74 63 1 0 0 0 0
75 64 1 0 0 0 0
76 23 1 0 0 0 0
77 24 1 0 0 0 0
78 25 1 0 0 0 0
79 26 1 0 0 0 0
80 27 1 0 0 0 0
81 28 1 0 0 0 0
82 29 1 0 0 0 0
83 30 1 0 0 0 0
84 31 1 0 0 0 0
85 32 1 0 0 0 0
86 42 1 0 0 0 0
87 43 1 0 0 0 0
88 44 1 0 0 0 0
89 45 1 0 0 0 0
90 46 1 0 0 0 0
91 47 1 0 0 0 0
92 48 1 0 0 0 0
93 49 1 0 0 0 0
94 50 1 0 0 0 0
95 51 1 0 0 0 0
96 52 1 0 0 0 0
97 53 1 0 0 0 0
98 54 1 0 0 0 0
99 55 1 0 0 0 0
100 56 1 0 0 0 0
101 57 1 0 0 0 0
102 65 2 0 0 0 0
103 66 2 0 0 0 0
104 67 2 0 0 0 0
105 68 2 0 0 0 0
106 69 2 0 0 0 0
107 70 2 0 0 0 0
108 71 2 0 0 0 0
109 72 2 0 0 0 0
110 73 2 0 0 0 0
74111 1 6 0 0 0
112 12 1 0 0 0 0
112 68 1 0 0 0 0
113 13 1 0 0 0 0
113 67 1 0 0 0 0
114 33 1 0 0 0 0
114 58 1 0 0 0 0
115 34 1 0 0 0 0
115 74 1 0 0 0 0
116 35 1 0 0 0 0
116 75 1 0 0 0 0
117 59 1 0 0 0 0
117 69 1 0 0 0 0
118 60 1 0 0 0 0
118 70 1 0 0 0 0
62119 1 6 0 0 0
119 65 1 0 0 0 0
120 61 1 0 0 0 0
120 71 1 0 0 0 0
121 63 1 0 0 0 0
121 72 1 0 0 0 0
64122 1 1 0 0 0
122 66 1 0 0 0 0
123 73 1 0 0 0 0
75123 1 6 0 0 0
34124 1 1 0 0 0
35125 1 1 0 0 0
59126 1 1 0 0 0
60127 1 6 0 0 0
61128 1 1 0 0 0
62129 1 1 0 0 0
63130 1 6 0 0 0
64131 1 6 0 0 0
74132 1 1 0 0 0
75133 1 1 0 0 0
M END
> <DATABASE_ID>
NP0334027
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]([H])(OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@]4([H])OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59+,60-,61+,62+,63-,64-,74-,75+/m1/s1
> <INCHI_KEY>
XLMXBOORKDWPAX-XOTKBWIBSA-N
> <FORMULA>
C75H52O48
> <MOLECULAR_WEIGHT>
1721.1866
> <EXACT_MASS>
1720.16280352
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
151.5171359308182
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
6.048901843666666
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.206190931380792
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.547237354008057
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115
> <JCHEM_POLAR_SURFACE_AREA>
810.6000000000008
> <JCHEM_REFRACTIVITY>
389.16559999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334027 (Degalloylrugosin F)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 28.641 -15.081 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 25.997 -14.728 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.133 -13.436 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.117 -10.969 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 34.409 -7.022 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 31.619 -13.298 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.011 -13.386 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.214 -13.175 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.591 -8.193 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.932 -4.864 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 17.457 -8.150 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.535 -6.539 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 29.233 -6.862 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 27.421 -14.142 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 22.337 -11.909 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 33.208 -7.986 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.530 -11.761 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.359 -11.886 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.309 -11.929 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.497 -9.439 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.033 -8.737 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.728 -6.390 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 28.437 -16.608 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.793 -16.255 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.709 -14.022 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.693 -11.556 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 35.844 -7.580 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 32.995 -13.990 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.136 -14.438 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.589 -14.582 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.059 -8.355 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.712 -3.924 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.677 -9.090 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.248 -7.384 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 28.236 -8.036 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.443 -9.508 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.817 -10.915 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.777 -12.091 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.871 -10.846 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.832 -11.437 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.829 -10.263 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.013 -17.194 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.489 -13.083 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 36.079 -9.102 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 34.282 -13.144 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.057 -14.744 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.434 -9.762 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.610 -13.989 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.288 -4.511 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.006 -10.159 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.878 -10.066 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.193 -11.607 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.151 -13.498 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.340 -11.008 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.958 -12.489 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.049 -11.203 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 19.085 -6.037 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.305 -6.977 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 10.623 -8.791 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 28.032 -9.562 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.091 -8.953 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 26.609 -10.149 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.185 -7.708 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 25.389 -9.209 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.625 -12.615 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.761 -11.322 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 32.188 -6.832 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.379 -7.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.877 -11.467 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 29.990 -11.776 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 7.391 -10.056 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.562 -8.819 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 22.948 -7.330 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.811 -6.301 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 25.592 -7.683 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 29.657 -17.547 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 24.369 -16.841 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 20.506 -15.549 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 18.473 -10.616 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 37.045 -6.615 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 33.083 -15.527 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 13.789 -15.938 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 7.495 -15.827 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 1.154 -7.110 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 20.916 -2.397 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 26.810 -18.721 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 18.065 -13.669 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 37.514 -9.660 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 35.658 -13.836 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 4.432 -16.151 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -0.098 -9.924 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 16.735 -15.040 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 18.068 -3.571 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 18.908 -12.094 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 35.113 -11.588 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 35.634 -12.151 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 2.620 -13.660 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 1.714 -12.415 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 17.431 -12.040 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 18.164 -12.265 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 17.661 -6.624 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 29.049 -12.028 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 24.981 -12.262 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 33.008 -5.528 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 16.533 -6.322 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 11.058 -12.771 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 29.571 -13.258 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 6.028 -9.277 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 7.673 -9.390 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 22.745 -8.856 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 7.905 -5.055 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 14.075 -6.523 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 30.706 -6.413 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 20.101 -8.503 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 10.342 -6.139 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 27.016 -7.096 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 10.857 -10.313 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 28.686 -10.957 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 26.405 -11.675 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 8.466 -10.360 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 6.654 -7.870 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 23.965 -9.796 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 24.372 -6.743 0.000 0.00 0.00 O+0 HETATM 124 H UNK 0 12.422 -8.381 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 29.643 -8.661 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 12.149 -8.995 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 29.554 -9.328 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 9.997 -10.199 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 27.829 -11.089 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 9.717 -7.546 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 25.185 -10.736 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 7.280 -6.462 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 24.168 -8.269 0.000 0.00 0.00 H+0 CONECT 1 14 23 CONECT 2 14 24 CONECT 3 15 25 CONECT 4 15 26 CONECT 5 16 27 CONECT 6 17 28 CONECT 7 18 29 CONECT 8 19 30 CONECT 9 20 31 CONECT 10 22 32 CONECT 11 21 33 CONECT 12 34 112 CONECT 13 35 113 CONECT 14 1 2 65 CONECT 15 3 4 66 CONECT 16 5 36 67 CONECT 17 6 37 70 CONECT 18 7 40 69 CONECT 19 8 38 71 CONECT 20 9 39 72 CONECT 21 11 41 68 CONECT 22 10 58 73 CONECT 23 1 42 76 CONECT 24 2 42 77 CONECT 25 3 43 78 CONECT 26 4 43 79 CONECT 27 5 44 80 CONECT 28 6 45 81 CONECT 29 7 48 82 CONECT 30 8 46 83 CONECT 31 9 47 84 CONECT 32 10 49 85 CONECT 33 11 50 114 CONECT 34 12 59 115 124 CONECT 35 13 60 116 125 CONECT 36 16 37 51 CONECT 37 17 36 52 CONECT 38 19 39 53 CONECT 39 20 38 54 CONECT 40 18 41 55 CONECT 41 21 40 56 CONECT 42 23 24 86 CONECT 43 25 26 87 CONECT 44 27 51 88 CONECT 45 28 52 89 CONECT 46 30 53 90 CONECT 47 31 54 91 CONECT 48 29 55 92 CONECT 49 32 57 93 CONECT 50 33 56 94 CONECT 51 36 44 95 CONECT 52 37 45 96 CONECT 53 38 46 97 CONECT 54 39 47 98 CONECT 55 40 48 99 CONECT 56 41 50 100 CONECT 57 49 58 101 CONECT 58 22 57 114 CONECT 59 34 61 117 126 CONECT 60 35 62 118 127 CONECT 61 59 63 120 128 CONECT 62 60 64 119 129 CONECT 63 61 74 121 130 CONECT 64 62 75 122 131 CONECT 65 14 102 119 CONECT 66 15 103 122 CONECT 67 16 104 113 CONECT 68 21 105 112 CONECT 69 18 106 117 CONECT 70 17 107 118 CONECT 71 19 108 120 CONECT 72 20 109 121 CONECT 73 22 110 123 CONECT 74 63 111 115 132 CONECT 75 64 116 123 133 CONECT 76 23 CONECT 77 24 CONECT 78 25 CONECT 79 26 CONECT 80 27 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 31 CONECT 85 32 CONECT 86 42 CONECT 87 43 CONECT 88 44 CONECT 89 45 CONECT 90 46 CONECT 91 47 CONECT 92 48 CONECT 93 49 CONECT 94 50 CONECT 95 51 CONECT 96 52 CONECT 97 53 CONECT 98 54 CONECT 99 55 CONECT 100 56 CONECT 101 57 CONECT 102 65 CONECT 103 66 CONECT 104 67 CONECT 105 68 CONECT 106 69 CONECT 107 70 CONECT 108 71 CONECT 109 72 CONECT 110 73 CONECT 111 74 CONECT 112 12 68 CONECT 113 13 67 CONECT 114 33 58 CONECT 115 34 74 CONECT 116 35 75 CONECT 117 59 69 CONECT 118 60 70 CONECT 119 62 65 CONECT 120 61 71 CONECT 121 63 72 CONECT 122 64 66 CONECT 123 73 75 CONECT 124 34 CONECT 125 35 CONECT 126 59 CONECT 127 60 CONECT 128 61 CONECT 129 62 CONECT 130 63 CONECT 131 64 CONECT 132 74 CONECT 133 75 MASTER 0 0 0 0 0 0 0 0 133 0 292 0 END SMILES for NP0334027 (Degalloylrugosin F)[H][C@@]1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]([H])(OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@]4([H])OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] INCHI for NP0334027 (Degalloylrugosin F)InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59+,60-,61+,62+,63-,64-,74-,75+/m1/s1 3D Structure for NP0334027 (Degalloylrugosin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H52O48 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1721.1866 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1720.16280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]([H])(OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@]4([H])OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59+,60-,61+,62+,63-,64-,74-,75+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XLMXBOORKDWPAX-XOTKBWIBSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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 | FDB018934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
