Showing NP-Card for Phocoenamicin B (NP0017797)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:27:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017797 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phocoenamicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phocoenamicin B is found in Micromonospora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017797 (Phocoenamicin B)
Mrv1652307042107283D
151158 0 0 0 0 999 V2000
-10.5155 1.5380 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017797 (Phocoenamicin B)
RDKit 3D
151158 0 0 0 0 0 0 0 0999 V2000
-10.5155 1.5380 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6644 0.0674 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0875 -0.7516 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0939 -1.4950 1.4051 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8393 -0.9900 0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5779 0.9166 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 1.8016 -2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 0.5927 -1.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7833 -0.8483 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5955 -1.0054 3.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 1.7581 1.9409 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7742 2.7733 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 4.4619 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2941 4.4069 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 2.4760 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9635 1.2042 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7247 0.4821 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4069 -2.0263 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5410 0.2175 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.1508 -1.6141 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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4 7 1 0
7 8 1 0
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12 13 1 6
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73150 1 0
74151 1 0
M END
3D SDF for NP0017797 (Phocoenamicin B)
Mrv1652307042107283D
151158 0 0 0 0 999 V2000
-10.5155 1.5380 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5435 2.8383 1.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0520 4.1232 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 4.3948 1.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.9317 3.5854 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 2.0837 1.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4831 1.0260 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6960 0.5994 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6473 0.9565 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.3167 -1.7475 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0258 -0.8216 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4534 0.0538 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4268 -0.7889 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0702 -1.6344 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3603 -2.5661 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1684 -3.6573 -3.0263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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8.1372 -1.4304 1.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7833 -0.8483 1.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5955 -1.0054 3.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 1.7581 1.9409 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5472 1.4661 3.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 3.9241 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4674 5.1660 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3377 -2.3633 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7327 0.0703 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1348 -2.1430 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4114 0.2012 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6499 -0.3642 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1561 -0.0772 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 1.6276 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 2.7067 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 2.7733 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 4.4619 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 6.1891 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 5.4888 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 6.4026 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 3.0106 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 4.4069 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 2.4760 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9635 1.2042 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5976 3.8875 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
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41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
50 51 1 0 0 0 0
39 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
33 56 1 0 0 0 0
56 57 1 0 0 0 0
25 58 1 0 0 0 0
58 59 1 0 0 0 0
58 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
21 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
16 75 1 0 0 0 0
75 76 2 0 0 0 0
72 10 1 0 0 0 0
69 12 1 0 0 0 0
75 12 1 0 0 0 0
63 19 1 0 0 0 0
63 24 1 0 0 0 0
56 27 1 0 0 0 0
54 35 1 0 0 0 0
50 43 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 1 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
10 88 1 1 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
18 91 1 0 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
21 95 1 1 0 0 0
22 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 6 0 0 0
25 99 1 1 0 0 0
27100 1 1 0 0 0
29101 1 1 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 6 0 0 0
32106 1 0 0 0 0
33107 1 1 0 0 0
35108 1 1 0 0 0
37109 1 6 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 6 0 0 0
45114 1 0 0 0 0
46115 1 0 0 0 0
47116 1 0 0 0 0
51117 1 0 0 0 0
51118 1 0 0 0 0
51119 1 0 0 0 0
52120 1 1 0 0 0
53121 1 0 0 0 0
54122 1 6 0 0 0
55123 1 0 0 0 0
56124 1 6 0 0 0
57125 1 0 0 0 0
58126 1 6 0 0 0
59127 1 0 0 0 0
59128 1 0 0 0 0
59129 1 0 0 0 0
60130 1 0 0 0 0
60131 1 0 0 0 0
61132 1 6 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
63136 1 1 0 0 0
64137 1 6 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
71148 1 0 0 0 0
73149 1 0 0 0 0
73150 1 0 0 0 0
74151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017797
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])[C@@]5([H])C([H])=C([H])[C@]6([H])[C@@]([H])(\C([H])=C([H])/C([H])([H])[C@@]7(C([H])=C(C([H])([H])O[H])[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]77OC(=O)\C(C7=O)=C(O[H])\[C@@]6(C([H])([H])[H])[C@]5([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C(=C(Cl)C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3/b12-11-,47-38-/t23-,24+,25-,27-,28-,30-,32+,33-,36+,39-,40-,41-,42-,43-,44+,45-,46+,51+,52+,53-,54-,55+,56-/m1/s1
> <INCHI_KEY>
PUHBXPNMGJNARB-RVDVCGELSA-N
> <FORMULA>
C56H75ClO19
> <MOLECULAR_WEIGHT>
1087.65
> <EXACT_MASS>
1086.4591079
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
114.68358634737929
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1S,3R,6R,8Z,10R,11R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraen-15-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-chloro-6-hydroxy-2-methylbenzoate
> <ALOGPS_LOGP>
3.25
> <JCHEM_LOGP>
5.765372694666667
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.310624321520287
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5000396340192705
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3145953370273933
> <JCHEM_POLAR_SURFACE_AREA>
305.72999999999996
> <JCHEM_REFRACTIVITY>
275.77820000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1S,3R,6R,8Z,10R,11R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraen-15-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-chloro-6-hydroxy-2-methylbenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017797 (Phocoenamicin B)
RDKit 3D
151158 0 0 0 0 0 0 0 0999 V2000
-10.5155 1.5380 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9187 2.0837 1.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.6960 0.5994 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.4534 0.0538 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4268 -0.7889 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9635 1.2042 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
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70147 1 0
71148 1 0
73149 1 0
73150 1 0
74151 1 0
M END
PDB for NP0017797 (Phocoenamicin B)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 -10.515 1.538 -1.792 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.664 0.067 -1.674 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.261 -0.636 -2.576 0.00 0.00 O+0 HETATM 4 C UNK 0 -11.294 -0.502 -0.471 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.486 -1.330 -0.894 0.00 0.00 C+0 HETATM 6 O UNK 0 -11.705 0.444 0.435 0.00 0.00 O+0 HETATM 7 C UNK 0 -10.326 -1.480 0.234 0.00 0.00 C+0 HETATM 8 O UNK 0 -10.030 -2.370 -0.843 0.00 0.00 O+0 HETATM 9 C UNK 0 -9.088 -0.752 0.645 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.094 -1.495 1.405 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.835 -0.664 1.683 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.839 -0.990 0.609 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.568 -0.827 -0.567 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.766 -0.235 -1.527 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.058 -0.228 -2.746 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.587 0.332 -0.806 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.578 0.917 -1.461 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.885 1.802 -2.488 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.192 0.593 -1.065 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.372 0.818 -2.308 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.921 -0.793 -0.629 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.577 -0.824 0.063 0.00 0.00 C+0 HETATM 23 C UNK 0 0.234 0.150 0.304 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.117 1.523 -0.119 0.00 0.00 C+0 HETATM 25 C UNK 0 0.453 2.643 0.663 0.00 0.00 C+0 HETATM 26 O UNK 0 1.846 2.696 0.562 0.00 0.00 O+0 HETATM 27 C UNK 0 2.543 2.838 1.723 0.00 0.00 C+0 HETATM 28 O UNK 0 3.052 4.123 1.909 0.00 0.00 O+0 HETATM 29 C UNK 0 4.291 4.395 1.451 0.00 0.00 C+0 HETATM 30 C UNK 0 4.257 5.729 0.712 0.00 0.00 C+0 HETATM 31 C UNK 0 4.746 3.289 0.533 0.00 0.00 C+0 HETATM 32 O UNK 0 5.932 3.585 -0.130 0.00 0.00 O+0 HETATM 33 C UNK 0 4.919 2.084 1.457 0.00 0.00 C+0 HETATM 34 O UNK 0 5.483 1.026 0.827 0.00 0.00 O+0 HETATM 35 C UNK 0 6.696 0.599 1.327 0.00 0.00 C+0 HETATM 36 O UNK 0 7.647 0.957 0.380 0.00 0.00 O+0 HETATM 37 C UNK 0 7.993 0.038 -0.540 0.00 0.00 C+0 HETATM 38 C UNK 0 6.800 -0.446 -1.314 0.00 0.00 C+0 HETATM 39 C UNK 0 8.672 -1.143 0.099 0.00 0.00 C+0 HETATM 40 O UNK 0 10.078 -1.033 0.022 0.00 0.00 O+0 HETATM 41 C UNK 0 10.837 -1.835 -0.776 0.00 0.00 C+0 HETATM 42 O UNK 0 10.203 -2.686 -1.444 0.00 0.00 O+0 HETATM 43 C UNK 0 12.317 -1.748 -0.884 0.00 0.00 C+0 HETATM 44 C UNK 0 13.026 -0.822 -0.156 0.00 0.00 C+0 HETATM 45 O UNK 0 12.453 0.054 0.716 0.00 0.00 O+0 HETATM 46 C UNK 0 14.427 -0.789 -0.333 0.00 0.00 C+0 HETATM 47 C UNK 0 15.070 -1.634 -1.187 0.00 0.00 C+0 HETATM 48 C UNK 0 14.360 -2.566 -1.921 0.00 0.00 C+0 HETATM 49 Cl UNK 0 15.168 -3.657 -3.026 0.00 0.00 Cl+0 HETATM 50 C UNK 0 12.993 -2.588 -1.740 0.00 0.00 C+0 HETATM 51 C UNK 0 12.266 -3.605 -2.559 0.00 0.00 C+0 HETATM 52 C UNK 0 8.137 -1.430 1.421 0.00 0.00 C+0 HETATM 53 O UNK 0 8.073 -2.795 1.738 0.00 0.00 O+0 HETATM 54 C UNK 0 6.783 -0.848 1.688 0.00 0.00 C+0 HETATM 55 O UNK 0 6.596 -1.005 3.089 0.00 0.00 O+0 HETATM 56 C UNK 0 3.530 1.758 1.941 0.00 0.00 C+0 HETATM 57 O UNK 0 3.547 1.466 3.331 0.00 0.00 O+0 HETATM 58 C UNK 0 0.013 3.924 -0.084 0.00 0.00 C+0 HETATM 59 C UNK 0 0.467 5.166 0.649 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.412 3.996 -0.439 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.263 2.856 0.043 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.693 3.214 1.476 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.626 1.541 -0.018 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.965 -1.921 -1.554 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.713 -1.910 -2.819 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.133 -3.191 -0.771 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.175 -3.346 0.007 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.498 -2.876 -0.390 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.338 -2.363 0.762 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.563 -2.577 2.086 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.508 -3.272 0.929 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.749 -2.877 1.224 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.729 -3.972 1.510 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.074 -5.226 1.395 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.733 0.070 0.563 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.372 0.311 1.757 0.00 0.00 O+0 HETATM 77 H UNK 0 -9.480 1.874 -1.619 0.00 0.00 H+0 HETATM 78 H UNK 0 -11.132 2.078 -1.020 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.919 1.907 -2.781 0.00 0.00 H+0 HETATM 80 H UNK 0 -12.131 -2.021 -1.717 0.00 0.00 H+0 HETATM 81 H UNK 0 -13.308 -0.701 -1.286 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.784 -1.995 -0.065 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.896 -0.035 1.285 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.861 -2.010 0.983 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.135 -2.143 -1.182 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.411 0.201 1.202 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.650 -0.364 -0.330 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.557 -1.492 2.506 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.150 0.408 1.503 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.515 -0.717 2.701 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.236 2.118 -3.177 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.483 0.172 -2.338 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.150 1.909 -2.490 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.929 0.557 -3.255 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.584 -1.029 0.228 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.291 -1.839 0.393 0.00 0.00 H+0 HETATM 97 H UNK 0 1.156 -0.077 0.817 0.00 0.00 H+0 HETATM 98 H UNK 0 0.274 1.628 -1.151 0.00 0.00 H+0 HETATM 99 H UNK 0 0.187 2.707 1.722 0.00 0.00 H+0 HETATM 100 H UNK 0 1.774 2.773 2.555 0.00 0.00 H+0 HETATM 101 H UNK 0 4.974 4.462 2.336 0.00 0.00 H+0 HETATM 102 H UNK 0 5.251 6.189 0.904 0.00 0.00 H+0 HETATM 103 H UNK 0 4.051 5.489 -0.336 0.00 0.00 H+0 HETATM 104 H UNK 0 3.471 6.403 1.111 0.00 0.00 H+0 HETATM 105 H UNK 0 3.974 3.011 -0.205 0.00 0.00 H+0 HETATM 106 H UNK 0 6.294 4.407 0.235 0.00 0.00 H+0 HETATM 107 H UNK 0 5.487 2.476 2.322 0.00 0.00 H+0 HETATM 108 H UNK 0 6.963 1.204 2.232 0.00 0.00 H+0 HETATM 109 H UNK 0 8.725 0.482 -1.305 0.00 0.00 H+0 HETATM 110 H UNK 0 6.549 -1.521 -1.092 0.00 0.00 H+0 HETATM 111 H UNK 0 5.944 0.223 -1.255 0.00 0.00 H+0 HETATM 112 H UNK 0 7.075 -0.470 -2.419 0.00 0.00 H+0 HETATM 113 H UNK 0 8.407 -2.026 -0.573 0.00 0.00 H+0 HETATM 114 H UNK 0 11.541 0.218 0.999 0.00 0.00 H+0 HETATM 115 H UNK 0 14.968 -0.058 0.246 0.00 0.00 H+0 HETATM 116 H UNK 0 16.151 -1.614 -1.330 0.00 0.00 H+0 HETATM 117 H UNK 0 11.700 -4.317 -1.951 0.00 0.00 H+0 HETATM 118 H UNK 0 11.569 -3.053 -3.216 0.00 0.00 H+0 HETATM 119 H UNK 0 12.961 -4.133 -3.261 0.00 0.00 H+0 HETATM 120 H UNK 0 8.807 -0.906 2.186 0.00 0.00 H+0 HETATM 121 H UNK 0 8.855 -3.261 1.328 0.00 0.00 H+0 HETATM 122 H UNK 0 5.986 -1.403 1.184 0.00 0.00 H+0 HETATM 123 H UNK 0 6.718 -1.974 3.279 0.00 0.00 H+0 HETATM 124 H UNK 0 3.168 0.824 1.477 0.00 0.00 H+0 HETATM 125 H UNK 0 3.588 0.492 3.496 0.00 0.00 H+0 HETATM 126 H UNK 0 0.598 3.888 -1.037 0.00 0.00 H+0 HETATM 127 H UNK 0 0.500 5.064 1.732 0.00 0.00 H+0 HETATM 128 H UNK 0 1.428 5.517 0.231 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.270 5.958 0.373 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.576 4.108 -1.551 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.845 4.935 -0.021 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.211 2.877 -0.538 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.547 4.293 1.681 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.156 2.598 2.229 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.773 3.016 1.639 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.851 1.025 0.967 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.879 -2.021 -1.928 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.176 -2.939 -2.950 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.073 -1.874 -3.761 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.482 -1.186 -3.013 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.380 -4.016 -0.838 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.064 -3.842 0.962 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.532 -2.147 -1.174 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.002 -3.795 -0.851 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.542 -2.178 2.023 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.096 -2.043 2.862 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.579 -3.671 2.288 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.302 -4.320 0.793 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.010 -3.940 2.602 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.566 -4.018 0.857 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.188 -5.592 0.480 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 6 7 CONECT 5 4 80 81 82 CONECT 6 4 83 CONECT 7 4 8 9 84 CONECT 8 7 85 CONECT 9 7 10 86 87 CONECT 10 9 11 72 88 CONECT 11 10 12 89 90 CONECT 12 11 13 69 75 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 75 CONECT 17 16 18 19 CONECT 18 17 91 CONECT 19 17 20 21 63 CONECT 20 19 92 93 94 CONECT 21 19 22 64 95 CONECT 22 21 23 96 CONECT 23 22 24 97 CONECT 24 23 25 63 98 CONECT 25 24 26 58 99 CONECT 26 25 27 CONECT 27 26 28 56 100 CONECT 28 27 29 CONECT 29 28 30 31 101 CONECT 30 29 102 103 104 CONECT 31 29 32 33 105 CONECT 32 31 106 CONECT 33 31 34 56 107 CONECT 34 33 35 CONECT 35 34 36 54 108 CONECT 36 35 37 CONECT 37 36 38 39 109 CONECT 38 37 110 111 112 CONECT 39 37 40 52 113 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 50 CONECT 44 43 45 46 CONECT 45 44 114 CONECT 46 44 47 115 CONECT 47 46 48 116 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 43 CONECT 51 50 117 118 119 CONECT 52 39 53 54 120 CONECT 53 52 121 CONECT 54 52 55 35 122 CONECT 55 54 123 CONECT 56 33 57 27 124 CONECT 57 56 125 CONECT 58 25 59 60 126 CONECT 59 58 127 128 129 CONECT 60 58 61 130 131 CONECT 61 60 62 63 132 CONECT 62 61 133 134 135 CONECT 63 61 19 24 136 CONECT 64 21 65 66 137 CONECT 65 64 138 139 140 CONECT 66 64 67 141 CONECT 67 66 68 142 CONECT 68 67 69 143 144 CONECT 69 68 70 71 12 CONECT 70 69 145 146 147 CONECT 71 69 72 148 CONECT 72 71 73 10 CONECT 73 72 74 149 150 CONECT 74 73 151 CONECT 75 16 76 12 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 5 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 9 CONECT 88 10 CONECT 89 11 CONECT 90 11 CONECT 91 18 CONECT 92 20 CONECT 93 20 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 27 CONECT 101 29 CONECT 102 30 CONECT 103 30 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 35 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 38 CONECT 113 39 CONECT 114 45 CONECT 115 46 CONECT 116 47 CONECT 117 51 CONECT 118 51 CONECT 119 51 CONECT 120 52 CONECT 121 53 CONECT 122 54 CONECT 123 55 CONECT 124 56 CONECT 125 57 CONECT 126 58 CONECT 127 59 CONECT 128 59 CONECT 129 59 CONECT 130 60 CONECT 131 60 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 70 CONECT 146 70 CONECT 147 70 CONECT 148 71 CONECT 149 73 CONECT 150 73 CONECT 151 74 MASTER 0 0 0 0 0 0 0 0 151 0 316 0 END SMILES for NP0017797 (Phocoenamicin B)[H]OC1=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])[C@@]5([H])C([H])=C([H])[C@]6([H])[C@@]([H])(\C([H])=C([H])/C([H])([H])[C@@]7(C([H])=C(C([H])([H])O[H])[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]77OC(=O)\C(C7=O)=C(O[H])\[C@@]6(C([H])([H])[H])[C@]5([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C(=C(Cl)C([H])=C1[H])C([H])([H])[H] INCHI for NP0017797 (Phocoenamicin B)InChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3/b12-11-,47-38-/t23-,24+,25-,27-,28-,30-,32+,33-,36+,39-,40-,41-,42-,43-,44+,45-,46+,51+,52+,53-,54-,55+,56-/m1/s1 3D Structure for NP0017797 (Phocoenamicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H75ClO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1087.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1086.45911 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1S,3R,6R,8Z,10R,11R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraen-15-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-chloro-6-hydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1S,3R,6R,8Z,10R,11R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraen-15-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-chloro-6-hydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1C[C@H](C)[C@@H]2[C@H](C=CC3[C@H](C)\C=C/C[C@]4(C)C=C(CO)[C@H](C[C@H](O)[C@@](C)(O)C(C)=O)C[C@]44OC(=O)\C(C4=O)=C(O)\[C@@]23C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C=CC(Cl)=C3C)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3/b12-11-,47-38-/t23-,24+,25-,27-,28-,30-,32+,33?,36+,39-,40-,41-,42-,43-,44+,45-,46+,51+,52+,53-,54-,55+,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUHBXPNMGJNARB-RVDVCGELSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
