Showing NP-Card for Catenulisporolide D (NP0018856)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:26:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Catenulisporolide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Catenulisporolide D is found in Catenulispora sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018856 (Catenulisporolide D)
Mrv1652307042107423D
175178 0 0 0 0 999 V2000
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M END
3D MOL for NP0018856 (Catenulisporolide D)
RDKit 3D
175178 0 0 0 0 0 0 0 0999 V2000
-11.3301 4.9835 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2106 3.9437 -0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018856 (Catenulisporolide D)
Mrv1652307042107423D
175178 0 0 0 0 999 V2000
-11.3301 4.9835 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8748 0.4790 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0243 -0.2340 -3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 -1.8737 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -2.1830 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -2.8062 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -0.2053 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 0.8312 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8862 -0.6004 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.5389 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 -2.4429 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 -3.6396 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 -3.0372 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7453 -4.9085 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 -5.5797 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 -6.5110 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -5.2564 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2280 -3.1996 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1737 -4.8996 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3779 -4.3929 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8851 -2.0496 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6927 -0.0043 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0085 0.3614 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8706 -0.1720 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7699 1.3570 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2697 2.9863 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3126 3.9940 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7105 3.2870 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5269 5.3936 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6242 5.4937 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8031 3.8837 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5270 3.5885 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9497 4.5453 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2728 5.3257 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6367 3.7006 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6386 -0.8265 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4100 -0.7397 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3565 -2.2821 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3189 -3.0421 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9966 -2.9145 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9897 -4.2639 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -1.9962 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 -1.2654 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3379 -1.8796 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4808 0.6565 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5569 1.6055 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0661 3.3931 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2710 5.5365 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
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68 69 1 0 0 0 0
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70 72 1 0 0 0 0
5 73 1 0 0 0 0
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74 75 1 0 0 0 0
74 76 1 0 0 0 0
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76 3 1 0 0 0 0
72 7 1 0 0 0 0
52 35 1 0 0 0 0
47 39 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 6 0 0 0
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4 83 1 0 0 0 0
5 84 1 1 0 0 0
7 85 1 1 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
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10 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 6 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 1 0 0 0
22104 1 0 0 0 0
23105 1 6 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 1 0 0 0
26110 1 0 0 0 0
27111 1 6 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 6 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
35125 1 6 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 6 0 0 0
39129 1 6 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
41132 1 6 0 0 0
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50142 1 6 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
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61156 1 1 0 0 0
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63158 1 0 0 0 0
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67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
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69165 1 0 0 0 0
70166 1 1 0 0 0
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72168 1 0 0 0 0
72169 1 0 0 0 0
74170 1 1 0 0 0
75171 1 0 0 0 0
75172 1 0 0 0 0
75173 1 0 0 0 0
76174 1 6 0 0 0
77175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018856
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3/b12-11-,18-14-,19-15-,33-22-/t34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,45+,46+,47+,48-,49+,50+,52-,53-,54-,55+,56+,57+,58+/m0/s1
> <INCHI_KEY>
YHKHXAQVOCOLJP-URQCLOOASA-N
> <FORMULA>
C58H98O19
> <MOLECULAR_WEIGHT>
1099.403
> <EXACT_MASS>
1098.670230936
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
122.71777756412618
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8R,11Z,14S,16S,18S,19Z,21Z,23Z,25S,26R)-26-[(3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
4.689680527000002
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.159343329427855
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698430232119147
> <JCHEM_PKA_STRONGEST_BASIC>
-2.766958564899645
> <JCHEM_POLAR_SURFACE_AREA>
290.05
> <JCHEM_REFRACTIVITY>
289.36190000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8R,11Z,14S,16S,18S,19Z,21Z,23Z,25S,26R)-26-[(3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018856 (Catenulisporolide D)
RDKit 3D
175178 0 0 0 0 0 0 0 0999 V2000
-11.3301 4.9835 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2106 3.9437 -0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1402 4.3053 0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8081 3.9039 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6427 2.4129 1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2710 2.2172 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9995 1.6663 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2258 2.5281 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 2.5082 -0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1667 3.4679 -1.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1538 1.2065 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 0.4718 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.8513 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 1.9152 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 2.8742 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7429 2.6916 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 1.4350 -0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3694 1.4103 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 1.6643 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6162 1.5506 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 0.3374 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7968 -0.4023 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -0.3714 -1.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5554 -0.9215 -2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -1.4099 -0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6958 -1.9945 -2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -0.9730 0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0266 -0.2856 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 -2.1826 0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4504 -3.2821 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -4.5080 1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3694 -5.5576 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3640 -4.2131 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3743 -1.7768 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.7292 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7776 -0.3026 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 0.0804 -0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2869 1.3406 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3303 2.0599 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8907 3.2704 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1420 4.0164 -1.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7960 5.0773 -2.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9238 4.4509 -0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2979 4.4663 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5684 3.6138 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5407 4.3230 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2769 2.3103 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4868 -0.8824 1.0732 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6439 -0.5121 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5216 -2.2972 0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9765 -3.1947 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3843 -2.6343 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.0437 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 0.0138 -2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 0.0812 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6914 -3.5400 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -4.2504 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -4.4083 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1441 -3.5703 -1.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2154 -3.2629 -2.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3922 -4.2653 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5666 -4.0934 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 -4.2117 1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8089 -3.8074 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1875 -4.6071 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6288 -2.8564 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3850 -1.9924 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9768 -0.6073 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3343 -0.6957 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2422 0.3196 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7907 1.7464 1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6172 2.4829 2.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7963 1.6623 2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2124 3.7056 1.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5684 4.6056 2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3715 4.5156 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4632 5.6634 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2262 5.5969 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1996 5.4021 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7603 4.1263 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9592 4.3816 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8219 2.0750 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4892 1.4882 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6125 3.5685 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3424 2.1564 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6854 2.7835 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 4.2940 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 0.8610 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 -0.4692 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018856 (Catenulisporolide D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -11.330 4.984 -1.485 0.00 0.00 C+0 HETATM 2 O UNK 0 -11.211 3.944 -0.597 0.00 0.00 O+0 HETATM 3 C UNK 0 -11.140 4.305 0.732 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.808 3.904 1.325 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.643 2.413 1.148 0.00 0.00 C+0 HETATM 6 O UNK 0 -9.271 2.217 -0.182 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.000 1.666 -0.326 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.226 2.528 -1.295 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.727 2.508 -0.940 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.167 3.468 -1.809 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.154 1.206 -1.301 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.434 0.472 -0.463 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.122 0.851 0.898 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.416 1.915 1.251 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.833 2.874 0.354 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.743 2.692 -0.315 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.884 1.435 -0.264 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.369 1.410 1.154 0.00 0.00 C+0 HETATM 19 C UNK 0 0.219 1.664 -1.253 0.00 0.00 C+0 HETATM 20 C UNK 0 1.616 1.551 -0.841 0.00 0.00 C+0 HETATM 21 C UNK 0 2.323 0.337 -0.402 0.00 0.00 C+0 HETATM 22 O UNK 0 1.797 -0.402 0.622 0.00 0.00 O+0 HETATM 23 C UNK 0 3.182 -0.371 -1.386 0.00 0.00 C+0 HETATM 24 C UNK 0 2.555 -0.922 -2.627 0.00 0.00 C+0 HETATM 25 C UNK 0 4.080 -1.410 -0.821 0.00 0.00 C+0 HETATM 26 O UNK 0 4.696 -1.994 -2.006 0.00 0.00 O+0 HETATM 27 C UNK 0 5.215 -0.973 0.028 0.00 0.00 C+0 HETATM 28 C UNK 0 5.027 -0.286 1.315 0.00 0.00 C+0 HETATM 29 C UNK 0 6.186 -2.183 0.171 0.00 0.00 C+0 HETATM 30 C UNK 0 5.450 -3.282 0.810 0.00 0.00 C+0 HETATM 31 C UNK 0 6.316 -4.508 1.024 0.00 0.00 C+0 HETATM 32 C UNK 0 5.369 -5.558 1.656 0.00 0.00 C+0 HETATM 33 C UNK 0 7.364 -4.213 2.061 0.00 0.00 C+0 HETATM 34 O UNK 0 7.374 -1.777 0.690 0.00 0.00 O+0 HETATM 35 C UNK 0 8.392 -1.729 -0.294 0.00 0.00 C+0 HETATM 36 C UNK 0 8.778 -0.303 -0.535 0.00 0.00 C+0 HETATM 37 C UNK 0 10.143 0.080 -0.081 0.00 0.00 C+0 HETATM 38 O UNK 0 10.287 1.341 0.429 0.00 0.00 O+0 HETATM 39 C UNK 0 11.330 2.060 -0.149 0.00 0.00 C+0 HETATM 40 C UNK 0 10.891 3.270 -0.894 0.00 0.00 C+0 HETATM 41 C UNK 0 12.142 4.016 -1.351 0.00 0.00 C+0 HETATM 42 O UNK 0 11.796 5.077 -2.155 0.00 0.00 O+0 HETATM 43 C UNK 0 12.924 4.451 -0.129 0.00 0.00 C+0 HETATM 44 O UNK 0 14.298 4.466 -0.376 0.00 0.00 O+0 HETATM 45 C UNK 0 12.568 3.614 1.081 0.00 0.00 C+0 HETATM 46 C UNK 0 11.541 4.323 1.894 0.00 0.00 C+0 HETATM 47 O UNK 0 12.277 2.310 0.800 0.00 0.00 O+0 HETATM 48 C UNK 0 10.487 -0.882 1.073 0.00 0.00 C+0 HETATM 49 O UNK 0 11.644 -0.512 1.718 0.00 0.00 O+0 HETATM 50 C UNK 0 10.522 -2.297 0.529 0.00 0.00 C+0 HETATM 51 C UNK 0 10.976 -3.195 1.632 0.00 0.00 C+0 HETATM 52 O UNK 0 9.384 -2.634 -0.115 0.00 0.00 O+0 HETATM 53 O UNK 0 -0.088 1.044 -2.499 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.928 0.014 -2.757 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.948 0.081 -3.532 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.709 -1.314 -2.137 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.957 -2.034 -1.721 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.691 -3.540 -1.869 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.969 -4.250 -2.244 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.911 -4.408 -1.088 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.144 -3.570 -1.333 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.215 -3.263 -2.667 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.392 -4.265 -0.823 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.567 -4.093 0.633 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.512 -4.212 1.348 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.809 -3.807 1.326 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.188 -4.607 2.556 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.629 -2.856 0.920 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.385 -1.992 -0.257 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.977 -0.607 -0.062 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.334 -0.696 -0.361 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.242 0.320 -1.027 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.791 1.746 1.476 0.00 0.00 O+0 HETATM 74 C UNK 0 -11.617 2.483 2.280 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.796 1.662 2.777 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.212 3.706 1.578 0.00 0.00 C+0 HETATM 77 O UNK 0 -12.568 4.606 2.572 0.00 0.00 O+0 HETATM 78 H UNK 0 -11.371 4.516 -2.509 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.463 5.663 -1.452 0.00 0.00 H+0 HETATM 80 H UNK 0 -12.226 5.597 -1.385 0.00 0.00 H+0 HETATM 81 H UNK 0 -11.200 5.402 0.797 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.760 4.126 2.407 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.959 4.382 0.775 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.822 2.075 1.830 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.489 1.488 0.633 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.612 3.568 -1.187 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.342 2.156 -2.313 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.685 2.784 0.110 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.710 4.294 -1.820 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.343 0.861 -2.313 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.102 -0.469 -0.851 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.473 0.202 1.724 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.340 2.074 2.356 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.351 3.875 0.267 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.403 3.497 -0.976 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.473 0.537 -0.436 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.519 0.419 1.637 0.00 0.00 H+0 HETATM 98 H UNK 0 0.610 1.868 1.303 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.060 2.080 1.765 0.00 0.00 H+0 HETATM 100 H UNK 0 0.120 2.789 -1.546 0.00 0.00 H+0 HETATM 101 H UNK 0 2.218 1.951 -1.763 0.00 0.00 H+0 HETATM 102 H UNK 0 1.836 2.439 -0.133 0.00 0.00 H+0 HETATM 103 H UNK 0 3.220 0.877 0.246 0.00 0.00 H+0 HETATM 104 H UNK 0 1.938 -0.110 1.528 0.00 0.00 H+0 HETATM 105 H UNK 0 3.875 0.479 -1.812 0.00 0.00 H+0 HETATM 106 H UNK 0 3.446 -1.252 -3.263 0.00 0.00 H+0 HETATM 107 H UNK 0 2.024 -0.234 -3.265 0.00 0.00 H+0 HETATM 108 H UNK 0 2.065 -1.874 -2.385 0.00 0.00 H+0 HETATM 109 H UNK 0 3.482 -2.183 -0.328 0.00 0.00 H+0 HETATM 110 H UNK 0 4.164 -2.806 -2.162 0.00 0.00 H+0 HETATM 111 H UNK 0 5.795 -0.205 -0.621 0.00 0.00 H+0 HETATM 112 H UNK 0 5.206 0.831 1.301 0.00 0.00 H+0 HETATM 113 H UNK 0 5.886 -0.600 2.047 0.00 0.00 H+0 HETATM 114 H UNK 0 4.146 -0.539 1.911 0.00 0.00 H+0 HETATM 115 H UNK 0 6.367 -2.443 -0.923 0.00 0.00 H+0 HETATM 116 H UNK 0 4.614 -3.640 0.138 0.00 0.00 H+0 HETATM 117 H UNK 0 5.010 -3.037 1.798 0.00 0.00 H+0 HETATM 118 H UNK 0 6.745 -4.909 0.102 0.00 0.00 H+0 HETATM 119 H UNK 0 4.433 -5.580 1.087 0.00 0.00 H+0 HETATM 120 H UNK 0 5.922 -6.511 1.688 0.00 0.00 H+0 HETATM 121 H UNK 0 5.160 -5.256 2.698 0.00 0.00 H+0 HETATM 122 H UNK 0 7.228 -3.200 2.455 0.00 0.00 H+0 HETATM 123 H UNK 0 7.174 -4.900 2.942 0.00 0.00 H+0 HETATM 124 H UNK 0 8.378 -4.393 1.671 0.00 0.00 H+0 HETATM 125 H UNK 0 7.885 -2.050 -1.276 0.00 0.00 H+0 HETATM 126 H UNK 0 8.693 -0.004 -1.625 0.00 0.00 H+0 HETATM 127 H UNK 0 8.008 0.361 -0.042 0.00 0.00 H+0 HETATM 128 H UNK 0 10.871 -0.172 -0.879 0.00 0.00 H+0 HETATM 129 H UNK 0 11.770 1.357 -0.922 0.00 0.00 H+0 HETATM 130 H UNK 0 10.270 2.986 -1.779 0.00 0.00 H+0 HETATM 131 H UNK 0 10.313 3.994 -0.286 0.00 0.00 H+0 HETATM 132 H UNK 0 12.710 3.287 -1.978 0.00 0.00 H+0 HETATM 133 H UNK 0 12.527 5.394 -2.729 0.00 0.00 H+0 HETATM 134 H UNK 0 12.624 5.494 0.094 0.00 0.00 H+0 HETATM 135 H UNK 0 14.803 3.884 0.215 0.00 0.00 H+0 HETATM 136 H UNK 0 13.527 3.588 1.690 0.00 0.00 H+0 HETATM 137 H UNK 0 11.950 4.545 2.900 0.00 0.00 H+0 HETATM 138 H UNK 0 11.273 5.326 1.456 0.00 0.00 H+0 HETATM 139 H UNK 0 10.637 3.701 2.067 0.00 0.00 H+0 HETATM 140 H UNK 0 9.639 -0.827 1.785 0.00 0.00 H+0 HETATM 141 H UNK 0 12.410 -0.740 1.169 0.00 0.00 H+0 HETATM 142 H UNK 0 11.357 -2.282 -0.242 0.00 0.00 H+0 HETATM 143 H UNK 0 10.319 -3.042 2.525 0.00 0.00 H+0 HETATM 144 H UNK 0 11.997 -2.914 1.940 0.00 0.00 H+0 HETATM 145 H UNK 0 10.990 -4.264 1.318 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.220 -1.996 -2.903 0.00 0.00 H+0 HETATM 147 H UNK 0 0.022 -1.265 -1.299 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.205 -1.852 -0.647 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.791 -1.782 -2.391 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.270 -3.923 -0.909 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.941 -3.743 -2.652 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.408 -3.695 -3.091 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.691 -5.263 -2.608 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.430 -4.111 -0.131 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.228 -5.468 -0.965 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.044 -2.653 -0.691 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.104 -2.960 -2.926 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.278 -4.097 -1.430 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.162 -5.369 -0.956 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.280 -4.953 3.078 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.823 -4.027 3.222 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.741 -5.515 2.237 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.548 -2.721 1.517 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.338 -1.880 -0.522 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.927 -2.420 -1.125 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.870 -0.238 0.957 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.835 -0.983 0.443 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.862 0.456 -1.930 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.279 -0.119 -1.346 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.093 2.826 3.194 0.00 0.00 H+0 HETATM 171 H UNK 0 -13.301 2.177 3.612 0.00 0.00 H+0 HETATM 172 H UNK 0 -12.481 0.657 3.105 0.00 0.00 H+0 HETATM 173 H UNK 0 -13.557 1.605 1.952 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.066 3.393 0.952 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.271 5.537 2.357 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 76 81 CONECT 4 3 5 82 83 CONECT 5 4 6 73 84 CONECT 6 5 7 CONECT 7 6 8 72 85 CONECT 8 7 9 86 87 CONECT 9 8 10 11 88 CONECT 10 9 89 CONECT 11 9 12 90 CONECT 12 11 13 91 CONECT 13 12 14 92 CONECT 14 13 15 93 CONECT 15 14 16 94 CONECT 16 15 17 95 CONECT 17 16 18 19 96 CONECT 18 17 97 98 99 CONECT 19 17 20 53 100 CONECT 20 19 21 101 102 CONECT 21 20 22 23 103 CONECT 22 21 104 CONECT 23 21 24 25 105 CONECT 24 23 106 107 108 CONECT 25 23 26 27 109 CONECT 26 25 110 CONECT 27 25 28 29 111 CONECT 28 27 112 113 114 CONECT 29 27 30 34 115 CONECT 30 29 31 116 117 CONECT 31 30 32 33 118 CONECT 32 31 119 120 121 CONECT 33 31 122 123 124 CONECT 34 29 35 CONECT 35 34 36 52 125 CONECT 36 35 37 126 127 CONECT 37 36 38 48 128 CONECT 38 37 39 CONECT 39 38 40 47 129 CONECT 40 39 41 130 131 CONECT 41 40 42 43 132 CONECT 42 41 133 CONECT 43 41 44 45 134 CONECT 44 43 135 CONECT 45 43 46 47 136 CONECT 46 45 137 138 139 CONECT 47 45 39 CONECT 48 37 49 50 140 CONECT 49 48 141 CONECT 50 48 51 52 142 CONECT 51 50 143 144 145 CONECT 52 50 35 CONECT 53 19 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 146 147 CONECT 57 56 58 148 149 CONECT 58 57 59 150 151 CONECT 59 58 60 152 153 CONECT 60 59 61 154 155 CONECT 61 60 62 63 156 CONECT 62 61 157 CONECT 63 61 64 158 159 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 160 161 162 CONECT 68 66 69 163 CONECT 69 68 70 164 165 CONECT 70 69 71 72 166 CONECT 71 70 167 CONECT 72 70 7 168 169 CONECT 73 5 74 CONECT 74 73 75 76 170 CONECT 75 74 171 172 173 CONECT 76 74 77 3 174 CONECT 77 76 175 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 32 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 33 CONECT 125 35 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 39 CONECT 130 40 CONECT 131 40 CONECT 132 41 CONECT 133 42 CONECT 134 43 CONECT 135 44 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 46 CONECT 140 48 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 51 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 60 CONECT 156 61 CONECT 157 62 CONECT 158 63 CONECT 159 63 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 75 CONECT 174 76 CONECT 175 77 MASTER 0 0 0 0 0 0 0 0 175 0 356 0 END SMILES for NP0018856 (Catenulisporolide D)[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018856 (Catenulisporolide D)InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3/b12-11-,18-14-,19-15-,33-22-/t34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,45+,46+,47+,48-,49+,50+,52-,53-,54-,55+,56+,57+,58+/m0/s1 3D Structure for NP0018856 (Catenulisporolide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H98O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1099.4030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1098.67023 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (8R,11Z,14S,16S,18S,19Z,21Z,23Z,25S,26R)-26-[(3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (8R,11Z,14S,16S,18S,19Z,21Z,23Z,25S,26R)-26-[(3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](O[C@H]2C[C@@H](O)C\C=C(C)/C(=O)C[C@H](O)CCCCCC(=O)O[C@H](C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](CC(C)C)O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](C)\C=C/C=C\C=C/[C@@H](O)C2)O[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3/b12-11-,18-14-,19-15-,33-22-/t34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,45+,46+,47+,48-,49+,50+,52-,53-,54-,55+,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YHKHXAQVOCOLJP-URQCLOOASA-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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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