Showing NP-Card for (4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione (NP0329825)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-12 14:35:59 UTC | |||||||||||||||
| Updated at | 2022-09-12 14:36:00 UTC | |||||||||||||||
| NP-MRD ID | NP0329825 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione | |||||||||||||||
| Description | (4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione is found in Sorangium cellulosum. | |||||||||||||||
| Structure | MOL for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)
Mrv1652309122216362D
56 58 0 0 1 0 999 V2000
0.7457 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 0.9222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1842 1.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -0.3445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0455 0.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1624 1.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8454 0.3306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1296 1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5860 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2348 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7510 -7.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 -7.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3861 -6.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -6.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -5.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -3.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 -3.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -0.9365 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
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
9 6 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
21 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
29 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
49 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
9 56 1 0 0 0 0
M END
3D MOL for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)
RDKit 3D
110112 0 0 0 0 0 0 0 0999 V2000
7.4914 -1.3895 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3546 -0.1544 1.3351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9771 -1.4357 1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 0.8921 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 2.2495 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 0.9181 3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 0.7310 1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0081 0.7128 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 0.8334 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8846 3.1879 -1.5148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8287 3.6305 -2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 4.2573 -1.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
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6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
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15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
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22 23 1 0
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26 28 1 0
28 29 1 0
29 38 1 0
38 39 1 0
39 40 2 0
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43 44 1 0
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45 46 2 0
46 47 1 0
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48 49 1 0
49 50 2 0
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54 55 2 0
54 56 1 0
29 30 1 0
30 31 1 0
30 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 2 0
36 37 1 0
56 9 1 0
25 21 1 0
53 49 1 0
1 57 1 0
1 58 1 0
1 59 1 0
2 60 1 0
3 61 1 0
4 62 1 1
5 63 1 0
7 64 1 0
7 65 1 0
7 66 1 0
8 67 1 0
8 68 1 0
8 69 1 0
9 70 1 6
10 71 1 0
10 72 1 0
11 73 1 0
12 74 1 0
13 75 1 1
14 76 1 0
15 77 1 1
16 78 1 0
17 79 1 0
18 80 1 0
19 81 1 0
20 82 1 0
24 83 1 0
29 84 1 1
38 98 1 0
38 99 1 0
39100 1 0
40101 1 0
41102 1 1
42103 1 0
43104 1 1
44105 1 0
45106 1 0
46107 1 0
47108 1 0
48109 1 0
52110 1 0
31 85 1 0
31 86 1 0
31 87 1 0
32 88 1 0
32 89 1 0
32 90 1 0
33 91 1 1
34 92 1 0
35 93 1 0
36 94 1 0
37 95 1 0
37 96 1 0
37 97 1 0
M END
3D SDF for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)
Mrv1652309122216362D
56 58 0 0 1 0 999 V2000
0.7457 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 0.9222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1842 1.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -0.3445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7510 -7.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 -7.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8097 -8.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -7.0790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8425 -7.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 -6.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -6.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -5.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -3.4005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 -3.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -0.9365 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
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
9 6 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
21 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
29 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
49 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
9 56 1 0 0 0 0
M END
> <DATABASE_ID>
NP0329825
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C\[C@H](O)C(C)(C)[C@H]1C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O1)C(C)(C)[C@@H](O)\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C42H54N2O12/c1-7-15-33(49)41(3,4)35-21-13-19-31(47)29(45)17-9-12-24-38-44-28(26-54-38)40(52)56-36(42(5,6)34(50)16-8-2)22-14-20-32(48)30(46)18-10-11-23-37-43-27(25-53-37)39(51)55-35/h7-20,23-26,29-36,45-50H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11-,24-12-/t29-,30-,31+,32+,33-,34-,35+,36+/m0/s1
> <INCHI_KEY>
TWOBBXUVAPLOSB-ZEJKZXLESA-N
> <FORMULA>
C42H54N2O12
> <MOLECULAR_WEIGHT>
778.896
> <EXACT_MASS>
778.367675187
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
80.93975889645611
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,6Z,8R,9S,10E,12Z,20R,22Z,24R,25S,26E,28Z)-8,9,24,25-tetrahydroxy-4,20-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1^{14,17}]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione
> <JCHEM_LOGP>
4.704675259333332
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.600639501470472
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10958512239548
> <JCHEM_PKA_STRONGEST_BASIC>
-1.839877959055058
> <JCHEM_POLAR_SURFACE_AREA>
226.03999999999994
> <JCHEM_REFRACTIVITY>
216.2136
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R,6Z,8R,9S,10E,12Z,20R,22Z,24R,25S,26E,28Z)-8,9,24,25-tetrahydroxy-4,20-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1^{14,17}]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)PDB for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 C UNK 0 1.392 2.377 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.909 2.640 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.896 1.458 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.413 1.721 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 5.944 3.167 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 6.400 0.539 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.218 -0.448 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.583 1.526 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.387 -0.643 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.666 0.215 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.095 0.788 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.613 1.051 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.152 0.994 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 13.370 2.518 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 14.645 0.617 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 15.175 2.063 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 16.027 -0.062 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.238 -1.013 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.225 -2.195 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 18.944 -3.557 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 19.365 -5.038 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 18.414 -6.249 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 19.272 -7.528 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.753 -7.108 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 20.811 -5.569 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 18.720 -9.545 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 20.130 -10.165 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 17.900 -10.849 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 16.828 -11.954 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.814 -13.136 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.632 -14.123 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.997 -12.149 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.801 -14.318 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 18.271 -15.764 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 20.318 -14.055 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.305 -15.237 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.823 -14.974 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.549 -12.812 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.119 -13.385 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.602 -13.648 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.063 -13.591 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 10.845 -15.115 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.570 -13.214 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 9.039 -14.660 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 8.187 -12.535 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.976 -11.584 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.990 -10.402 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.270 -9.040 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.849 -7.559 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 5.801 -6.348 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 4.943 -5.069 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.461 -5.489 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 3.404 -7.028 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 5.495 -3.052 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 4.085 -2.432 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.314 -1.748 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 10 56 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 25 CONECT 22 21 23 CONECT 23 22 24 26 CONECT 24 23 25 CONECT 25 24 21 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 38 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 CONECT 38 29 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 53 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 49 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 9 MASTER 0 0 0 0 0 0 0 0 56 0 116 0 END 3D PDB for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)SMILES for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)C\C=C\[C@H](O)C(C)(C)[C@H]1C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O1)C(C)(C)[C@@H](O)\C=C\C INCHI for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)InChI=1S/C42H54N2O12/c1-7-15-33(49)41(3,4)35-21-13-19-31(47)29(45)17-9-12-24-38-44-28(26-54-38)40(52)56-36(42(5,6)34(50)16-8-2)22-14-20-32(48)30(46)18-10-11-23-37-43-27(25-53-37)39(51)55-35/h7-20,23-26,29-36,45-50H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11-,24-12-/t29-,30-,31+,32+,33-,34-,35+,36+/m0/s1 Structure for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)3D Structure for NP0329825 ((4r,6z,8r,9s,10e,12z,20r,22z,24r,25s,26e,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C42H54N2O12 | |||||||||||||||
| Average Mass | 778.8960 Da | |||||||||||||||
| Monoisotopic Mass | 778.36768 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C\C=C\[C@H](O)C(C)(C)[C@H]1C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H](O)[C@@H](O)\C=C/C=C\C2=NC(=CO2)C(=O)O1)C(C)(C)[C@@H](O)\C=C\C | |||||||||||||||
| InChI Identifier | InChI=1S/C42H54N2O12/c1-7-15-33(49)41(3,4)35-21-13-19-31(47)29(45)17-9-12-24-38-44-28(26-54-38)40(52)56-36(42(5,6)34(50)16-8-2)22-14-20-32(48)30(46)18-10-11-23-37-43-27(25-53-37)39(51)55-35/h7-20,23-26,29-36,45-50H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11-,24-12-/t29-,30-,31+,32+,33-,34-,35+,36+/m0/s1 | |||||||||||||||
| InChI Key | TWOBBXUVAPLOSB-ZEJKZXLESA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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