Showing NP-Card for Portoamide A (NP0009271)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:40:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009271 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Portoamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-16-(4,5-dihydroxy-2-{[(2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoyl]oxy}-7-methyloctyl)-31-ethylidene-11,14,15,18,27,30,33,36,39-nonahydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,24-trioxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0³,⁷.0¹⁹,²³]Tritetraconta-10,13,17,26,29,32,35,38-octaen-12-yl]propanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Portoamide A is found in Oscillatoria. Based on a literature review very few articles have been published on 3-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-16-(4,5-dihydroxy-2-{[(2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoyl]oxy}-7-methyloctyl)-31-ethylidene-11,14,15,18,27,30,33,36,39-nonahydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,24-trioxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0³,⁷.0¹⁹,²³]Tritetraconta-10,13,17,26,29,32,35,38-octaen-12-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009271 (Portoamide A)
Mrv1652307012120313D
218223 0 0 0 0 999 V2000
9.3334 4.5561 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009271 (Portoamide A)
RDKit 3D
218223 0 0 0 0 0 0 0 0999 V2000
9.3334 4.5561 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
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107218 1 0
M END
3D SDF for NP0009271 (Portoamide A)
Mrv1652307012120313D
218223 0 0 0 0 999 V2000
9.3334 4.5561 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6226 3.8406 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2665 3.7326 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
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41151 1 0 0 0 0
41152 1 0 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
45155 1 0 0 0 0
48156 1 6 0 0 0
49157 1 0 0 0 0
50158 1 6 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
52161 1 6 0 0 0
53162 1 0 0 0 0
53163 1 0 0 0 0
54164 1 1 0 0 0
55165 1 0 0 0 0
56166 1 1 0 0 0
57167 1 0 0 0 0
58168 1 0 0 0 0
58169 1 0 0 0 0
59170 1 6 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
61174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
65177 1 1 0 0 0
66178 1 0 0 0 0
66179 1 0 0 0 0
68180 1 0 0 0 0
69181 1 0 0 0 0
71182 1 0 0 0 0
72183 1 0 0 0 0
73184 1 0 0 0 0
75185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
79191 1 0 0 0 0
82192 1 1 0 0 0
83193 1 0 0 0 0
83194 1 0 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
89199 1 6 0 0 0
90200 1 0 0 0 0
90201 1 0 0 0 0
91202 1 0 0 0 0
91203 1 0 0 0 0
93204 1 0 0 0 0
94205 1 0 0 0 0
97206 1 0 0 0 0
97207 1 0 0 0 0
97208 1 0 0 0 0
98209 1 0 0 0 0
99210 1 0 0 0 0
100211 1 0 0 0 0
103212 1 1 0 0 0
104213 1 1 0 0 0
105214 1 0 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
106217 1 0 0 0 0
107218 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009271
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,61+,62-,63+/m0/s1
> <INCHI_KEY>
IURIYLBJXOYFRR-CFLUNQOMSA-N
> <FORMULA>
C74H109N13O22
> <MOLECULAR_WEIGHT>
1532.755
> <EXACT_MASS>
1531.781012202
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
218
> <JCHEM_AVERAGE_POLARIZABILITY>
159.95808304612277
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5S)-1-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
-4.538338653333334
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.309918183211565
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497079558390919
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604354913122565
> <JCHEM_POLAR_SURFACE_AREA>
514.0400000000001
> <JCHEM_REFRACTIVITY>
389.5358000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S)-1-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009271 (Portoamide A)
RDKit 3D
218223 0 0 0 0 0 0 0 0999 V2000
9.3334 4.5561 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6226 3.8406 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2665 3.7326 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 3.0385 2.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8141 1.9497 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 2.0992 2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 0.5591 1.7111 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5472 -0.1807 2.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 0.5088 3.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1184 0.5804 0.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0708 -0.3553 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 0.0122 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 -1.7607 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9325 -2.6983 0.3976 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3202 -2.3111 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9960 -2.7458 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0723 -3.7026 2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5467 -2.2443 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 -2.9446 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 -2.6942 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -3.9211 -2.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.9871 -7.3493 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 -7.7527 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -6.5290 0.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -6.3438 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 -7.3290 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -4.9957 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 -5.0866 1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -4.0666 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 -3.8527 2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1428 0.6685 4.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3418 3.4749 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 2.9767 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6495 4.1299 -1.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1889 9.0961 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6651 8.0179 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9273 4.7823 -1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 5.2557 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 6.5582 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 4.6660 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9711 5.3406 1.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2264 6.8230 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 5.1531 2.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 5.0087 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5272 4.3241 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 4.1437 -1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8090 5.5013 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 4.8789 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5211 3.9010 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 3.4448 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 3.4378 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 0.1692 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 0.0122 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 -1.2292 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1548 0.8976 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1152 1.4964 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1075 -1.7091 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 -3.7416 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1992 -1.6718 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7975 -1.7019 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0365 -3.1572 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 -1.7656 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7441 -4.7524 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2746 -3.4697 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0438 -3.5465 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 -2.0863 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3359 -3.5826 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -3.4828 -3.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -4.4778 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -5.3415 -4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -6.3855 -3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0006 -5.4536 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2259 -7.0157 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 -4.4639 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 -5.4089 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -5.4349 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 -7.7125 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -7.7298 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -8.6184 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9803 -7.9060 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 -4.8816 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 -4.2042 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -6.0662 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5805 -3.2292 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009271 (Portoamide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.333 4.556 0.025 0.00 0.00 C+0 HETATM 2 C UNK 0 8.623 3.841 1.140 0.00 0.00 C+0 HETATM 3 C UNK 0 7.266 3.733 1.086 0.00 0.00 C+0 HETATM 4 N UNK 0 6.694 3.038 2.180 0.00 0.00 N+0 HETATM 5 C UNK 0 5.814 1.950 2.221 0.00 0.00 C+0 HETATM 6 O UNK 0 4.673 2.099 2.720 0.00 0.00 O+0 HETATM 7 C UNK 0 6.117 0.559 1.711 0.00 0.00 C+0 HETATM 8 C UNK 0 6.547 -0.181 2.982 0.00 0.00 C+0 HETATM 9 O UNK 0 7.688 0.509 3.455 0.00 0.00 O+0 HETATM 10 N UNK 0 7.118 0.580 0.688 0.00 0.00 N+0 HETATM 11 C UNK 0 8.071 -0.355 0.311 0.00 0.00 C+0 HETATM 12 O UNK 0 9.301 0.012 0.331 0.00 0.00 O+0 HETATM 13 C UNK 0 7.880 -1.761 -0.128 0.00 0.00 C+0 HETATM 14 C UNK 0 8.932 -2.698 0.398 0.00 0.00 C+0 HETATM 15 C UNK 0 10.320 -2.311 -0.068 0.00 0.00 C+0 HETATM 16 C UNK 0 8.996 -2.746 1.908 0.00 0.00 C+0 HETATM 17 C UNK 0 10.072 -3.703 2.381 0.00 0.00 C+0 HETATM 18 N UNK 0 6.547 -2.244 -0.060 0.00 0.00 N+0 HETATM 19 C UNK 0 5.859 -2.945 -1.086 0.00 0.00 C+0 HETATM 20 O UNK 0 4.596 -2.694 -1.222 0.00 0.00 O+0 HETATM 21 C UNK 0 6.408 -3.921 -2.011 0.00 0.00 C+0 HETATM 22 C UNK 0 5.400 -4.278 -3.116 0.00 0.00 C+0 HETATM 23 C UNK 0 5.963 -5.559 -3.649 0.00 0.00 C+0 HETATM 24 C UNK 0 7.094 -5.955 -2.719 0.00 0.00 C+0 HETATM 25 N UNK 0 6.700 -5.232 -1.488 0.00 0.00 N+0 HETATM 26 C UNK 0 6.631 -5.671 -0.156 0.00 0.00 C+0 HETATM 27 O UNK 0 7.661 -6.304 0.280 0.00 0.00 O+0 HETATM 28 C UNK 0 5.498 -5.475 0.784 0.00 0.00 C+0 HETATM 29 C UNK 0 5.969 -5.817 2.219 0.00 0.00 C+0 HETATM 30 C UNK 0 5.987 -7.349 2.204 0.00 0.00 C+0 HETATM 31 C UNK 0 5.294 -7.753 0.928 0.00 0.00 C+0 HETATM 32 N UNK 0 4.512 -6.529 0.629 0.00 0.00 N+0 HETATM 33 C UNK 0 3.159 -6.344 0.273 0.00 0.00 C+0 HETATM 34 O UNK 0 2.470 -7.329 -0.053 0.00 0.00 O+0 HETATM 35 C UNK 0 2.468 -4.996 0.259 0.00 0.00 C+0 HETATM 36 N UNK 0 1.394 -5.087 1.225 0.00 0.00 N+0 HETATM 37 C UNK 0 0.570 -4.067 1.716 0.00 0.00 C+0 HETATM 38 O UNK 0 0.588 -3.853 2.991 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.351 -3.184 0.891 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.362 -3.552 -0.540 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.800 -4.916 -0.917 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.201 -5.266 -0.661 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.561 -6.605 -0.341 0.00 0.00 N+0 HETATM 44 O UNK 0 -3.125 -4.422 -0.715 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.639 -3.331 1.506 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.495 -2.348 2.009 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.392 -2.755 2.856 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.447 -0.906 1.649 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.280 -0.271 2.583 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.086 -0.767 0.235 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.567 -0.643 0.386 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.390 -0.615 -0.830 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.302 0.376 -1.878 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.495 1.786 -1.799 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.287 2.357 -3.109 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.563 2.562 -1.210 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.966 3.907 -1.069 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.828 2.875 -1.883 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.802 1.869 -2.317 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.396 0.829 -3.301 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.516 1.194 -1.152 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.732 -1.034 -0.595 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.288 -2.229 -1.057 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.539 -2.941 -1.730 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.702 -2.568 -0.729 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.934 -3.006 0.687 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.533 -2.006 1.699 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.261 -2.118 2.204 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.758 -1.256 3.126 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.617 -0.235 3.538 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.143 0.669 4.477 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.902 -0.113 3.035 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.355 -1.015 2.105 0.00 0.00 C+0 HETATM 74 N UNK 0 -9.259 -3.559 -1.619 0.00 0.00 N+0 HETATM 75 C UNK 0 -10.324 -3.164 -2.564 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.849 -4.894 -1.644 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.876 -5.630 -0.856 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.450 -5.643 -2.548 0.00 0.00 O+0 HETATM 79 N UNK 0 -2.367 0.140 -0.564 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.978 1.484 -0.418 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.589 2.028 -1.524 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.937 2.347 0.726 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.078 3.388 0.775 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.657 4.182 1.988 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.246 3.742 2.308 0.00 0.00 C+0 HETATM 86 N UNK 0 -0.815 3.225 0.968 0.00 0.00 N+0 HETATM 87 C UNK 0 0.342 3.475 0.218 0.00 0.00 C+0 HETATM 88 O UNK 0 1.395 2.977 0.823 0.00 0.00 O+0 HETATM 89 C UNK 0 0.650 4.130 -1.024 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.365 5.164 -1.497 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.504 6.253 -0.492 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.470 7.249 -1.073 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.964 8.323 -1.788 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.823 9.234 -2.340 0.00 0.00 C+0 HETATM 95 C UNK 0 -3.189 9.096 -2.195 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.084 10.026 -2.756 0.00 0.00 O+0 HETATM 97 C UNK 0 -3.524 11.110 -3.471 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.665 8.018 -1.478 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.817 7.069 -0.900 0.00 0.00 C+0 HETATM 100 N UNK 0 1.927 4.782 -1.184 0.00 0.00 N+0 HETATM 101 C UNK 0 2.943 5.256 -0.395 0.00 0.00 C+0 HETATM 102 O UNK 0 3.042 6.558 -0.343 0.00 0.00 O+0 HETATM 103 C UNK 0 4.005 4.666 0.444 0.00 0.00 C+0 HETATM 104 C UNK 0 3.971 5.341 1.800 0.00 0.00 C+0 HETATM 105 C UNK 0 4.226 6.823 1.758 0.00 0.00 C+0 HETATM 106 O UNK 0 2.729 5.153 2.442 0.00 0.00 O+0 HETATM 107 N UNK 0 5.338 5.009 -0.096 0.00 0.00 N+0 HETATM 108 C UNK 0 6.527 4.324 -0.035 0.00 0.00 C+0 HETATM 109 O UNK 0 7.147 4.144 -1.162 0.00 0.00 O+0 HETATM 110 H UNK 0 8.809 5.501 -0.249 0.00 0.00 H+0 HETATM 111 H UNK 0 10.328 4.879 0.396 0.00 0.00 H+0 HETATM 112 H UNK 0 9.521 3.901 -0.827 0.00 0.00 H+0 HETATM 113 H UNK 0 9.210 3.445 1.952 0.00 0.00 H+0 HETATM 114 H UNK 0 7.006 3.438 3.137 0.00 0.00 H+0 HETATM 115 H UNK 0 5.142 0.169 1.346 0.00 0.00 H+0 HETATM 116 H UNK 0 5.779 0.012 3.778 0.00 0.00 H+0 HETATM 117 H UNK 0 6.750 -1.229 2.851 0.00 0.00 H+0 HETATM 118 H UNK 0 8.155 0.898 2.654 0.00 0.00 H+0 HETATM 119 H UNK 0 7.115 1.496 0.120 0.00 0.00 H+0 HETATM 120 H UNK 0 8.107 -1.709 -1.256 0.00 0.00 H+0 HETATM 121 H UNK 0 8.760 -3.742 0.063 0.00 0.00 H+0 HETATM 122 H UNK 0 10.199 -1.672 -0.975 0.00 0.00 H+0 HETATM 123 H UNK 0 10.797 -1.702 0.708 0.00 0.00 H+0 HETATM 124 H UNK 0 10.930 -3.214 -0.319 0.00 0.00 H+0 HETATM 125 H UNK 0 8.037 -3.157 2.332 0.00 0.00 H+0 HETATM 126 H UNK 0 9.159 -1.766 2.357 0.00 0.00 H+0 HETATM 127 H UNK 0 9.744 -4.752 2.363 0.00 0.00 H+0 HETATM 128 H UNK 0 10.275 -3.470 3.466 0.00 0.00 H+0 HETATM 129 H UNK 0 11.044 -3.547 1.883 0.00 0.00 H+0 HETATM 130 H UNK 0 5.990 -2.086 0.813 0.00 0.00 H+0 HETATM 131 H UNK 0 7.336 -3.583 -2.526 0.00 0.00 H+0 HETATM 132 H UNK 0 5.309 -3.483 -3.852 0.00 0.00 H+0 HETATM 133 H UNK 0 4.420 -4.478 -2.637 0.00 0.00 H+0 HETATM 134 H UNK 0 6.351 -5.341 -4.687 0.00 0.00 H+0 HETATM 135 H UNK 0 5.194 -6.386 -3.712 0.00 0.00 H+0 HETATM 136 H UNK 0 8.001 -5.454 -3.123 0.00 0.00 H+0 HETATM 137 H UNK 0 7.226 -7.016 -2.592 0.00 0.00 H+0 HETATM 138 H UNK 0 5.107 -4.464 0.784 0.00 0.00 H+0 HETATM 139 H UNK 0 6.980 -5.409 2.389 0.00 0.00 H+0 HETATM 140 H UNK 0 5.190 -5.435 2.880 0.00 0.00 H+0 HETATM 141 H UNK 0 5.393 -7.713 3.080 0.00 0.00 H+0 HETATM 142 H UNK 0 7.024 -7.730 2.233 0.00 0.00 H+0 HETATM 143 H UNK 0 4.619 -8.618 1.063 0.00 0.00 H+0 HETATM 144 H UNK 0 5.980 -7.906 0.098 0.00 0.00 H+0 HETATM 145 H UNK 0 2.106 -4.882 -0.794 0.00 0.00 H+0 HETATM 146 H UNK 0 3.167 -4.204 0.537 0.00 0.00 H+0 HETATM 147 H UNK 0 1.169 -6.066 1.651 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.029 -2.120 1.007 0.00 0.00 H+0 HETATM 149 H UNK 0 0.581 -3.229 -1.052 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.123 -2.849 -1.036 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.667 -4.979 -2.049 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.170 -5.719 -0.455 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.186 -7.075 0.531 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.196 -7.205 -0.915 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.948 -4.356 1.605 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.457 -0.491 1.608 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.153 -0.684 3.483 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.955 -1.801 -0.190 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.857 0.121 1.152 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.848 -1.613 0.916 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.001 -1.594 -1.379 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.201 0.262 -2.299 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.830 -0.075 -2.793 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.521 2.225 -1.305 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.888 1.666 -3.656 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.719 2.359 -0.098 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.702 4.505 -0.766 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.649 3.591 -2.781 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.439 3.611 -1.225 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.697 2.398 -2.847 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.193 -0.113 -2.723 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.567 1.168 -3.919 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.239 0.568 -3.996 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.193 1.939 -0.640 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.855 0.688 -0.452 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.205 0.451 -1.592 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.264 -1.620 -0.949 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.551 -4.001 0.893 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.064 -3.112 0.840 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.581 -2.924 1.879 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.766 -1.330 3.529 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.203 0.589 4.849 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.544 0.711 3.395 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.373 -0.879 1.734 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.994 -4.042 -2.650 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.924 -2.327 -2.158 0.00 0.00 H+0 HETATM 187 H UNK 0 -9.905 -2.965 -3.566 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.402 -6.454 -1.493 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.047 -5.105 -0.393 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.381 -6.208 -0.036 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.023 -0.280 -1.503 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.064 1.804 1.705 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.024 2.832 0.951 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.036 3.916 -0.168 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.323 3.873 2.852 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.683 5.272 1.850 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.610 4.481 2.741 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.277 2.778 2.911 0.00 0.00 H+0 HETATM 199 H UNK 0 0.701 3.314 -1.869 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.322 4.644 -1.678 0.00 0.00 H+0 HETATM 201 H UNK 0 0.018 5.541 -2.484 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.864 5.857 0.456 0.00 0.00 H+0 HETATM 203 H UNK 0 0.417 6.824 -0.280 0.00 0.00 H+0 HETATM 204 H UNK 0 0.112 8.434 -1.903 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.395 10.076 -2.900 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.315 11.737 -3.882 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.883 11.739 -2.801 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.941 10.702 -4.316 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.731 7.866 -1.334 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.239 6.253 -0.348 0.00 0.00 H+0 HETATM 211 H UNK 0 2.073 4.946 -2.285 0.00 0.00 H+0 HETATM 212 H UNK 0 3.906 3.572 0.521 0.00 0.00 H+0 HETATM 213 H UNK 0 4.686 4.834 2.510 0.00 0.00 H+0 HETATM 214 H UNK 0 3.280 7.422 1.750 0.00 0.00 H+0 HETATM 215 H UNK 0 4.843 7.172 0.930 0.00 0.00 H+0 HETATM 216 H UNK 0 4.686 7.084 2.752 0.00 0.00 H+0 HETATM 217 H UNK 0 2.171 5.982 2.328 0.00 0.00 H+0 HETATM 218 H UNK 0 5.297 5.950 -0.619 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 CONECT 3 2 4 108 CONECT 4 3 5 114 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 115 CONECT 8 7 9 116 117 CONECT 9 8 118 CONECT 10 7 11 119 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 120 CONECT 14 13 15 16 121 CONECT 15 14 122 123 124 CONECT 16 14 17 125 126 CONECT 17 16 127 128 129 CONECT 18 13 19 130 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 131 CONECT 22 21 23 132 133 CONECT 23 22 24 134 135 CONECT 24 23 25 136 137 CONECT 25 24 26 21 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 138 CONECT 29 28 30 139 140 CONECT 30 29 31 141 142 CONECT 31 30 32 143 144 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 145 146 CONECT 36 35 37 147 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 148 CONECT 40 39 41 149 150 CONECT 41 40 42 151 152 CONECT 42 41 43 44 CONECT 43 42 153 154 CONECT 44 42 CONECT 45 39 46 155 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 156 CONECT 49 48 157 CONECT 50 48 51 79 158 CONECT 51 50 52 159 160 CONECT 52 51 53 62 161 CONECT 53 52 54 162 163 CONECT 54 53 55 56 164 CONECT 55 54 165 CONECT 56 54 57 58 166 CONECT 57 56 167 CONECT 58 56 59 168 169 CONECT 59 58 60 61 170 CONECT 60 59 171 172 173 CONECT 61 59 174 175 176 CONECT 62 52 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 74 177 CONECT 66 65 67 178 179 CONECT 67 66 68 73 CONECT 68 67 69 180 CONECT 69 68 70 181 CONECT 70 69 71 72 CONECT 71 70 182 CONECT 72 70 73 183 CONECT 73 72 67 184 CONECT 74 65 75 76 CONECT 75 74 185 186 187 CONECT 76 74 77 78 CONECT 77 76 188 189 190 CONECT 78 76 CONECT 79 50 80 191 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 192 CONECT 83 82 84 193 194 CONECT 84 83 85 195 196 CONECT 85 84 86 197 198 CONECT 86 85 87 82 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 100 199 CONECT 90 89 91 200 201 CONECT 91 90 92 202 203 CONECT 92 91 93 99 CONECT 93 92 94 204 CONECT 94 93 95 205 CONECT 95 94 96 98 CONECT 96 95 97 CONECT 97 96 206 207 208 CONECT 98 95 99 209 CONECT 99 98 92 210 CONECT 100 89 101 211 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 107 212 CONECT 104 103 105 106 213 CONECT 105 104 214 215 216 CONECT 106 104 217 CONECT 107 103 108 218 CONECT 108 107 109 3 CONECT 109 108 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 4 CONECT 115 7 CONECT 116 8 CONECT 117 8 CONECT 118 9 CONECT 119 10 CONECT 120 13 CONECT 121 14 CONECT 122 15 CONECT 123 15 CONECT 124 15 CONECT 125 16 CONECT 126 16 CONECT 127 17 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 21 CONECT 132 22 CONECT 133 22 CONECT 134 23 CONECT 135 23 CONECT 136 24 CONECT 137 24 CONECT 138 28 CONECT 139 29 CONECT 140 29 CONECT 141 30 CONECT 142 30 CONECT 143 31 CONECT 144 31 CONECT 145 35 CONECT 146 35 CONECT 147 36 CONECT 148 39 CONECT 149 40 CONECT 150 40 CONECT 151 41 CONECT 152 41 CONECT 153 43 CONECT 154 43 CONECT 155 45 CONECT 156 48 CONECT 157 49 CONECT 158 50 CONECT 159 51 CONECT 160 51 CONECT 161 52 CONECT 162 53 CONECT 163 53 CONECT 164 54 CONECT 165 55 CONECT 166 56 CONECT 167 57 CONECT 168 58 CONECT 169 58 CONECT 170 59 CONECT 171 60 CONECT 172 60 CONECT 173 60 CONECT 174 61 CONECT 175 61 CONECT 176 61 CONECT 177 65 CONECT 178 66 CONECT 179 66 CONECT 180 68 CONECT 181 69 CONECT 182 71 CONECT 183 72 CONECT 184 73 CONECT 185 75 CONECT 186 75 CONECT 187 75 CONECT 188 77 CONECT 189 77 CONECT 190 77 CONECT 191 79 CONECT 192 82 CONECT 193 83 CONECT 194 83 CONECT 195 84 CONECT 196 84 CONECT 197 85 CONECT 198 85 CONECT 199 89 CONECT 200 90 CONECT 201 90 CONECT 202 91 CONECT 203 91 CONECT 204 93 CONECT 205 94 CONECT 206 97 CONECT 207 97 CONECT 208 97 CONECT 209 98 CONECT 210 99 CONECT 211 100 CONECT 212 103 CONECT 213 104 CONECT 214 105 CONECT 215 105 CONECT 216 105 CONECT 217 106 CONECT 218 107 MASTER 0 0 0 0 0 0 0 0 218 0 446 0 END SMILES for NP0009271 (Portoamide A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0009271 (Portoamide A)InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,61+,62-,63+/m0/s1 3D Structure for NP0009271 (Portoamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H109N13O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1532.7550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1531.78101 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5S)-1-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5S)-1-[(3S,12R,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49+,50+,51?,52-,53-,54-,55-,56-,57?,58?,61+,62-,63?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IURIYLBJXOYFRR-CFLUNQOMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027379 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683713 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
