Showing NP-Card for TAN-1511 C (NP0022254)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:27:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022254 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TAN-1511 C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | TAN-1511 C is found in Streptosporangium and Streptosporangium amethystogenes. Based on a literature review very few articles have been published on 2-{[(1-{2-[(2-{[2-({2-[(3-{[2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-1-hydroxy-2-[(1-hydroxytridecylidene)amino]propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-3-carboxypropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-methylpentanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022254 (TAN-1511 C)
Mrv1652307042108063D
224224 0 0 0 0 999 V2000
1.2137 3.8402 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022254 (TAN-1511 C)
RDKit 3D
224224 0 0 0 0 0 0 0 0999 V2000
1.2137 3.8402 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
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69182 1 0
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93219 1 0
94220 1 0
94221 1 0
95222 1 0
95223 1 0
95224 1 0
M END
3D SDF for NP0022254 (TAN-1511 C)
Mrv1652307042108063D
224224 0 0 0 0 999 V2000
1.2137 3.8402 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 2.3947 -5.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
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42161 1 0 0 0 0
43162 1 0 0 0 0
43163 1 0 0 0 0
46164 1 0 0 0 0
47165 1 0 0 0 0
47166 1 0 0 0 0
50167 1 0 0 0 0
51168 1 0 0 0 0
51169 1 0 0 0 0
54170 1 0 0 0 0
55171 1 1 0 0 0
56172 1 0 0 0 0
56173 1 0 0 0 0
59174 1 0 0 0 0
63175 1 0 0 0 0
63176 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 6 0 0 0
69182 1 0 0 0 0
70183 1 1 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 1 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 0 0 0 0
74191 1 0 0 0 0
74192 1 0 0 0 0
77193 1 0 0 0 0
81194 1 0 0 0 0
81195 1 0 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
84200 1 0 0 0 0
84201 1 0 0 0 0
85202 1 0 0 0 0
85203 1 0 0 0 0
86204 1 0 0 0 0
86205 1 0 0 0 0
87206 1 0 0 0 0
87207 1 0 0 0 0
88208 1 0 0 0 0
88209 1 0 0 0 0
89210 1 0 0 0 0
89211 1 0 0 0 0
90212 1 0 0 0 0
90213 1 0 0 0 0
91214 1 0 0 0 0
91215 1 0 0 0 0
92216 1 0 0 0 0
92217 1 0 0 0 0
93218 1 0 0 0 0
93219 1 0 0 0 0
94220 1 0 0 0 0
94221 1 0 0 0 0
95222 1 0 0 0 0
95223 1 0 0 0 0
95224 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022254
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H129N7O15S/c1-6-9-12-15-18-21-24-26-28-31-34-37-40-45-67(86)93-53-57(94-68(87)46-41-38-35-32-29-27-25-22-19-16-13-10-7-2)54-95-55-60(77-62(80)44-39-36-33-30-23-20-17-14-11-8-3)69(88)75-51-64(82)73-50-63(81)74-52-65(83)76-58(49-66(84)85)71(90)79-47-42-43-61(79)70(89)78-59(72(91)92)48-56(4)5/h56-61H,6-55H2,1-5H3,(H,73,82)(H,74,81)(H,75,88)(H,76,83)(H,77,80)(H,78,89)(H,84,85)(H,91,92)/t57-,58+,59+,60+,61+/m0/s1
> <INCHI_KEY>
RUVZSONMRXAXLJ-UHFFFAOYSA-N
> <FORMULA>
C72H129N7O15S
> <MOLECULAR_WEIGHT>
1364.92
> <EXACT_MASS>
1363.926737656
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
224
> <JCHEM_AVERAGE_POLARIZABILITY>
157.35845059649483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2R)-1-[(2R)-2-[2-(2-{2-[(2S)-3-{[(2S)-2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-tridecanamidopropanamido]acetamido}acetamido)acetamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
> <JCHEM_LOGP>
13.043461504
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.278855701980282
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6764427388302194
> <JCHEM_POLAR_SURFACE_AREA>
322.10999999999996
> <JCHEM_REFRACTIVITY>
370.2969000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R)-1-[(2R)-2-[2-(2-{2-[(2S)-3-{[(2S)-2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-tridecanamidopropanamido]acetamido}acetamido)acetamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022254 (TAN-1511 C)
RDKit 3D
224224 0 0 0 0 0 0 0 0999 V2000
1.2137 3.8402 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 2.3947 -5.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 1.5289 -6.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 1.9680 -6.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 1.9332 -4.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 2.4388 -5.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 2.4627 -3.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 3.0335 -4.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 3.0682 -2.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 3.6866 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2538 3.7071 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5343 4.4496 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4076 4.4505 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6564 5.0990 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5093 5.1075 3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6361 5.6556 4.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1242 6.3410 5.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 5.3512 4.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 5.6960 5.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 4.9606 4.3688 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5616 3.4910 4.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 2.7481 5.8842 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 2.3456 6.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 1.0998 5.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3533 0.3572 5.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 0.7562 7.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 0.4072 8.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 1.2397 7.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 0.9776 7.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 2.3129 6.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 3.1017 6.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.2604 5.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 2.8668 4.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 0.8949 5.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 0.1820 4.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0240 -1.2603 4.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -1.6544 4.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -2.1806 3.5477 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 -3.6142 3.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4456 -4.2671 4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -5.6787 4.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -6.4643 3.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 -6.2419 5.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 -3.9833 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 -3.5302 1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 -4.8050 1.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 -5.2827 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 -6.6486 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -6.7421 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 -5.3129 0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0184 -5.3193 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1192 -5.3760 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -5.2482 -2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2828 -5.2233 -2.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3246 -3.8740 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4509 -3.4663 -4.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1535 -1.9747 -4.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3724 -4.1690 -5.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3518 -6.4008 -3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 -7.2019 -3.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4157 -6.8266 -4.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 5.4551 3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 5.9339 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 5.9578 3.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 6.4310 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 5.2016 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 4.5001 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 3.2746 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 2.5033 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 3.3357 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 2.5673 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 1.3088 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 0.5565 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 1.3405 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 0.4166 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8735 1.0900 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9031 0.0920 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3119 0.6261 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6007 0.8943 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 4.4810 -4.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 4.1209 -6.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 4.0651 -6.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 2.2965 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 2.0173 -5.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 1.6905 -7.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 0.4599 -5.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 1.1850 -6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 2.9067 -6.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2146 3.4254 -5.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 1.4153 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 3.0526 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3180 5.0374 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6473 3.4132 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7785 4.0728 3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 5.3369 6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 6.7695 4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 4.9827 5.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 3.5890 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022254 (TAN-1511 C)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 1.214 3.840 -5.628 0.00 0.00 C+0 HETATM 2 C UNK 0 1.195 2.395 -5.200 0.00 0.00 C+0 HETATM 3 C UNK 0 0.366 1.529 -6.126 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.066 1.968 -6.196 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.777 1.933 -4.871 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.194 2.439 -5.101 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.002 2.463 -3.809 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.373 3.034 -4.093 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.146 3.068 -2.768 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.510 3.687 -2.977 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.254 3.707 -1.673 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.534 4.450 -0.589 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.408 4.450 0.672 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.656 5.099 1.799 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.509 5.107 3.058 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.636 5.656 4.182 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.124 6.341 5.054 0.00 0.00 O+0 HETATM 18 O UNK 0 -6.317 5.351 4.175 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.279 5.696 5.052 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.081 4.961 4.369 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.562 3.491 4.251 0.00 0.00 C+0 HETATM 22 S UNK 0 -4.745 2.748 5.884 0.00 0.00 S+0 HETATM 23 C UNK 0 -3.031 2.346 6.433 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.563 1.100 5.715 0.00 0.00 C+0 HETATM 25 N UNK 0 -2.596 1.178 4.284 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.440 0.330 3.540 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.149 -0.529 4.104 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.502 0.457 2.065 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.396 -0.616 1.484 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.598 -0.526 0.013 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.379 -0.544 -0.834 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.494 -1.721 -0.710 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.131 -3.060 -1.032 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.006 -4.071 -0.849 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.430 -5.489 -1.116 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.193 -6.345 -0.901 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.488 -7.800 -1.139 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.539 -8.278 -0.172 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.815 -9.763 -0.401 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.199 0.719 6.199 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.353 0.357 5.346 0.00 0.00 O+0 HETATM 42 N UNK 0 -0.830 0.756 7.564 0.00 0.00 N+0 HETATM 43 C UNK 0 0.481 0.407 8.039 0.00 0.00 C+0 HETATM 44 C UNK 0 1.585 1.240 7.527 0.00 0.00 C+0 HETATM 45 O UNK 0 2.784 0.978 7.889 0.00 0.00 O+0 HETATM 46 N UNK 0 1.378 2.313 6.650 0.00 0.00 N+0 HETATM 47 C UNK 0 2.495 3.102 6.141 0.00 0.00 C+0 HETATM 48 C UNK 0 3.420 2.260 5.386 0.00 0.00 C+0 HETATM 49 O UNK 0 4.461 2.867 4.922 0.00 0.00 O+0 HETATM 50 N UNK 0 3.332 0.895 5.097 0.00 0.00 N+0 HETATM 51 C UNK 0 4.370 0.182 4.341 0.00 0.00 C+0 HETATM 52 C UNK 0 4.024 -1.260 4.210 0.00 0.00 C+0 HETATM 53 O UNK 0 2.947 -1.654 4.712 0.00 0.00 O+0 HETATM 54 N UNK 0 4.867 -2.181 3.548 0.00 0.00 N+0 HETATM 55 C UNK 0 4.469 -3.614 3.463 0.00 0.00 C+0 HETATM 56 C UNK 0 5.446 -4.267 4.420 0.00 0.00 C+0 HETATM 57 C UNK 0 5.378 -5.679 4.616 0.00 0.00 C+0 HETATM 58 O UNK 0 4.664 -6.464 3.993 0.00 0.00 O+0 HETATM 59 O UNK 0 6.199 -6.242 5.616 0.00 0.00 O+0 HETATM 60 C UNK 0 4.624 -3.983 2.062 0.00 0.00 C+0 HETATM 61 O UNK 0 5.631 -3.530 1.459 0.00 0.00 O+0 HETATM 62 N UNK 0 3.694 -4.805 1.397 0.00 0.00 N+0 HETATM 63 C UNK 0 2.476 -5.283 2.007 0.00 0.00 C+0 HETATM 64 C UNK 0 2.308 -6.649 1.434 0.00 0.00 C+0 HETATM 65 C UNK 0 3.213 -6.742 0.239 0.00 0.00 C+0 HETATM 66 C UNK 0 3.709 -5.313 0.068 0.00 0.00 C+0 HETATM 67 C UNK 0 5.018 -5.319 -0.626 0.00 0.00 C+0 HETATM 68 O UNK 0 6.119 -5.376 -0.052 0.00 0.00 O+0 HETATM 69 N UNK 0 5.015 -5.248 -2.040 0.00 0.00 N+0 HETATM 70 C UNK 0 6.283 -5.223 -2.819 0.00 0.00 C+0 HETATM 71 C UNK 0 6.325 -3.874 -3.409 0.00 0.00 C+0 HETATM 72 C UNK 0 7.451 -3.466 -4.276 0.00 0.00 C+0 HETATM 73 C UNK 0 7.154 -1.975 -4.630 0.00 0.00 C+0 HETATM 74 C UNK 0 7.372 -4.169 -5.609 0.00 0.00 C+0 HETATM 75 C UNK 0 6.352 -6.401 -3.642 0.00 0.00 C+0 HETATM 76 O UNK 0 5.333 -7.202 -3.703 0.00 0.00 O+0 HETATM 77 O UNK 0 7.416 -6.827 -4.416 0.00 0.00 O+0 HETATM 78 O UNK 0 -3.929 5.455 3.085 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.740 5.934 2.578 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.700 5.958 3.268 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.677 6.431 1.170 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.464 5.202 0.281 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.180 4.500 0.676 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.994 3.275 -0.176 0.00 0.00 C+0 HETATM 85 C UNK 0 0.242 2.503 0.182 0.00 0.00 C+0 HETATM 86 C UNK 0 1.467 3.336 -0.015 0.00 0.00 C+0 HETATM 87 C UNK 0 2.727 2.567 0.359 0.00 0.00 C+0 HETATM 88 C UNK 0 2.891 1.309 -0.468 0.00 0.00 C+0 HETATM 89 C UNK 0 4.134 0.557 -0.070 0.00 0.00 C+0 HETATM 90 C UNK 0 5.405 1.341 -0.247 0.00 0.00 C+0 HETATM 91 C UNK 0 6.531 0.417 0.245 0.00 0.00 C+0 HETATM 92 C UNK 0 7.874 1.090 0.103 0.00 0.00 C+0 HETATM 93 C UNK 0 8.903 0.092 0.622 0.00 0.00 C+0 HETATM 94 C UNK 0 10.312 0.626 0.517 0.00 0.00 C+0 HETATM 95 C UNK 0 10.601 0.894 -0.950 0.00 0.00 C+0 HETATM 96 H UNK 0 1.242 4.481 -4.717 0.00 0.00 H+0 HETATM 97 H UNK 0 0.332 4.121 -6.233 0.00 0.00 H+0 HETATM 98 H UNK 0 2.132 4.065 -6.201 0.00 0.00 H+0 HETATM 99 H UNK 0 0.902 2.297 -4.142 0.00 0.00 H+0 HETATM 100 H UNK 0 2.248 2.017 -5.280 0.00 0.00 H+0 HETATM 101 H UNK 0 0.810 1.690 -7.144 0.00 0.00 H+0 HETATM 102 H UNK 0 0.485 0.460 -5.900 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.588 1.185 -6.826 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.206 2.907 -6.754 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.759 0.915 -4.479 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.326 2.608 -4.104 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.731 1.729 -5.801 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.215 3.425 -5.605 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.128 1.415 -3.434 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.474 3.053 -3.031 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.970 2.345 -4.745 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.322 4.032 -4.543 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.568 3.623 -2.019 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.294 2.040 -2.381 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.100 3.015 -3.666 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.408 4.702 -3.425 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.270 4.143 -1.778 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.412 2.652 -1.342 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.356 5.510 -0.898 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.559 3.982 -0.353 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.318 5.037 0.451 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.647 3.413 0.965 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.691 4.589 1.946 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.383 6.155 1.532 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.359 5.784 2.901 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.778 4.073 3.307 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.393 5.337 6.078 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.040 6.769 4.950 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.229 4.983 5.030 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.555 3.589 3.737 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.896 3.032 3.555 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.353 3.171 6.179 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.123 2.102 7.500 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.259 0.274 6.060 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.974 1.845 3.811 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.833 1.461 1.754 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.482 0.321 1.665 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.079 -1.623 1.773 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.424 -0.475 1.940 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.254 -1.375 -0.312 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.159 0.436 -0.188 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.748 0.369 -0.695 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.713 -0.485 -1.915 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.193 -1.796 0.378 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.545 -1.623 -1.270 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.580 -3.099 -2.032 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.873 -3.257 -0.215 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.187 -3.808 -1.568 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.644 -4.027 0.192 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.257 -5.745 -0.435 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.754 -5.617 -2.156 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.420 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-3.690 3.880 0.00 0.00 H+0 HETATM 172 H UNK 0 5.257 -3.756 5.411 0.00 0.00 H+0 HETATM 173 H UNK 0 6.485 -3.930 4.151 0.00 0.00 H+0 HETATM 174 H UNK 0 5.678 -6.433 6.492 0.00 0.00 H+0 HETATM 175 H UNK 0 2.461 -5.250 3.102 0.00 0.00 H+0 HETATM 176 H UNK 0 1.665 -4.597 1.591 0.00 0.00 H+0 HETATM 177 H UNK 0 1.234 -6.746 1.131 0.00 0.00 H+0 HETATM 178 H UNK 0 2.552 -7.383 2.239 0.00 0.00 H+0 HETATM 179 H UNK 0 2.667 -7.041 -0.683 0.00 0.00 H+0 HETATM 180 H UNK 0 4.111 -7.364 0.413 0.00 0.00 H+0 HETATM 181 H UNK 0 2.932 -4.816 -0.566 0.00 0.00 H+0 HETATM 182 H UNK 0 4.144 -5.210 -2.604 0.00 0.00 H+0 HETATM 183 H UNK 0 7.100 -5.304 -2.034 0.00 0.00 H+0 HETATM 184 H UNK 0 6.204 -3.144 -2.540 0.00 0.00 H+0 HETATM 185 H UNK 0 5.362 -3.719 -3.995 0.00 0.00 H+0 HETATM 186 H UNK 0 8.436 -3.460 -3.818 0.00 0.00 H+0 HETATM 187 H UNK 0 7.586 -1.742 -5.600 0.00 0.00 H+0 HETATM 188 H UNK 0 6.062 -1.805 -4.663 0.00 0.00 H+0 HETATM 189 H UNK 0 7.630 -1.331 -3.875 0.00 0.00 H+0 HETATM 190 H UNK 0 8.295 -4.751 -5.833 0.00 0.00 H+0 HETATM 191 H UNK 0 7.364 -3.371 -6.419 0.00 0.00 H+0 HETATM 192 H UNK 0 6.464 -4.741 -5.784 0.00 0.00 H+0 HETATM 193 H UNK 0 7.216 -7.044 -5.397 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.676 6.830 0.922 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.856 7.159 1.030 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.388 5.531 -0.757 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.295 4.517 0.488 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.134 4.263 1.751 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.337 5.209 0.442 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.899 2.630 -0.010 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.014 3.549 -1.260 0.00 0.00 H+0 HETATM 202 H UNK 0 0.134 2.219 1.271 0.00 0.00 H+0 HETATM 203 H UNK 0 0.249 1.582 -0.450 0.00 0.00 H+0 HETATM 204 H UNK 0 1.390 4.214 0.678 0.00 0.00 H+0 HETATM 205 H UNK 0 1.547 3.648 -1.069 0.00 0.00 H+0 HETATM 206 H UNK 0 2.702 2.362 1.439 0.00 0.00 H+0 HETATM 207 H UNK 0 3.606 3.224 0.169 0.00 0.00 H+0 HETATM 208 H UNK 0 2.036 0.631 -0.213 0.00 0.00 H+0 HETATM 209 H UNK 0 2.876 1.553 -1.534 0.00 0.00 H+0 HETATM 210 H UNK 0 4.188 -0.315 -0.791 0.00 0.00 H+0 HETATM 211 H UNK 0 4.027 0.119 0.921 0.00 0.00 H+0 HETATM 212 H UNK 0 5.399 2.249 0.369 0.00 0.00 H+0 HETATM 213 H UNK 0 5.592 1.605 -1.306 0.00 0.00 H+0 HETATM 214 H UNK 0 6.325 0.278 1.329 0.00 0.00 H+0 HETATM 215 H UNK 0 6.467 -0.564 -0.230 0.00 0.00 H+0 HETATM 216 H UNK 0 8.109 1.394 -0.929 0.00 0.00 H+0 HETATM 217 H UNK 0 7.886 1.937 0.821 0.00 0.00 H+0 HETATM 218 H UNK 0 8.655 -0.167 1.672 0.00 0.00 H+0 HETATM 219 H UNK 0 8.824 -0.827 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 10.995 -0.134 0.938 0.00 0.00 H+0 HETATM 221 H UNK 0 10.353 1.550 1.131 0.00 0.00 H+0 HETATM 222 H UNK 0 10.347 1.916 -1.250 0.00 0.00 H+0 HETATM 223 H UNK 0 11.630 0.584 -1.165 0.00 0.00 H+0 HETATM 224 H UNK 0 9.922 0.228 -1.564 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 101 102 CONECT 4 3 5 103 104 CONECT 5 4 6 105 106 CONECT 6 5 7 107 108 CONECT 7 6 8 109 110 CONECT 8 7 9 111 112 CONECT 9 8 10 113 114 CONECT 10 9 11 115 116 CONECT 11 10 12 117 118 CONECT 12 11 13 119 120 CONECT 13 12 14 121 122 CONECT 14 13 15 123 124 CONECT 15 14 16 125 126 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 127 128 CONECT 20 19 21 78 129 CONECT 21 20 22 130 131 CONECT 22 21 23 CONECT 23 22 24 132 133 CONECT 24 23 25 40 134 CONECT 25 24 26 135 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 136 137 CONECT 29 28 30 138 139 CONECT 30 29 31 140 141 CONECT 31 30 32 142 143 CONECT 32 31 33 144 145 CONECT 33 32 34 146 147 CONECT 34 33 35 148 149 CONECT 35 34 36 150 151 CONECT 36 35 37 152 153 CONECT 37 36 38 154 155 CONECT 38 37 39 156 157 CONECT 39 38 158 159 160 CONECT 40 24 41 42 CONECT 41 40 CONECT 42 40 43 161 CONECT 43 42 44 162 163 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 164 CONECT 47 46 48 165 166 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 167 CONECT 51 50 52 168 169 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 170 CONECT 55 54 56 60 171 CONECT 56 55 57 172 173 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 174 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 66 CONECT 63 62 64 175 176 CONECT 64 63 65 177 178 CONECT 65 64 66 179 180 CONECT 66 65 67 62 181 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 182 CONECT 70 69 71 75 183 CONECT 71 70 72 184 185 CONECT 72 71 73 74 186 CONECT 73 72 187 188 189 CONECT 74 72 190 191 192 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 193 CONECT 78 20 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 194 195 CONECT 82 81 83 196 197 CONECT 83 82 84 198 199 CONECT 84 83 85 200 201 CONECT 85 84 86 202 203 CONECT 86 85 87 204 205 CONECT 87 86 88 206 207 CONECT 88 87 89 208 209 CONECT 89 88 90 210 211 CONECT 90 89 91 212 213 CONECT 91 90 92 214 215 CONECT 92 91 93 216 217 CONECT 93 92 94 218 219 CONECT 94 93 95 220 221 CONECT 95 94 222 223 224 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 8 CONECT 113 9 CONECT 114 9 CONECT 115 10 CONECT 116 10 CONECT 117 11 CONECT 118 11 CONECT 119 12 CONECT 120 12 CONECT 121 13 CONECT 122 13 CONECT 123 14 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 19 CONECT 128 19 CONECT 129 20 CONECT 130 21 CONECT 131 21 CONECT 132 23 CONECT 133 23 CONECT 134 24 CONECT 135 25 CONECT 136 28 CONECT 137 28 CONECT 138 29 CONECT 139 29 CONECT 140 30 CONECT 141 30 CONECT 142 31 CONECT 143 31 CONECT 144 32 CONECT 145 32 CONECT 146 33 CONECT 147 33 CONECT 148 34 CONECT 149 34 CONECT 150 35 CONECT 151 35 CONECT 152 36 CONECT 153 36 CONECT 154 37 CONECT 155 37 CONECT 156 38 CONECT 157 38 CONECT 158 39 CONECT 159 39 CONECT 160 39 CONECT 161 42 CONECT 162 43 CONECT 163 43 CONECT 164 46 CONECT 165 47 CONECT 166 47 CONECT 167 50 CONECT 168 51 CONECT 169 51 CONECT 170 54 CONECT 171 55 CONECT 172 56 CONECT 173 56 CONECT 174 59 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 69 CONECT 183 70 CONECT 184 71 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 73 CONECT 189 73 CONECT 190 74 CONECT 191 74 CONECT 192 74 CONECT 193 77 CONECT 194 81 CONECT 195 81 CONECT 196 82 CONECT 197 82 CONECT 198 83 CONECT 199 83 CONECT 200 84 CONECT 201 84 CONECT 202 85 CONECT 203 85 CONECT 204 86 CONECT 205 86 CONECT 206 87 CONECT 207 87 CONECT 208 88 CONECT 209 88 CONECT 210 89 CONECT 211 89 CONECT 212 90 CONECT 213 90 CONECT 214 91 CONECT 215 91 CONECT 216 92 CONECT 217 92 CONECT 218 93 CONECT 219 93 CONECT 220 94 CONECT 221 94 CONECT 222 95 CONECT 223 95 CONECT 224 95 MASTER 0 0 0 0 0 0 0 0 224 0 448 0 END SMILES for NP0022254 (TAN-1511 C)[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022254 (TAN-1511 C)InChI=1S/C72H129N7O15S/c1-6-9-12-15-18-21-24-26-28-31-34-37-40-45-67(86)93-53-57(94-68(87)46-41-38-35-32-29-27-25-22-19-16-13-10-7-2)54-95-55-60(77-62(80)44-39-36-33-30-23-20-17-14-11-8-3)69(88)75-51-64(82)73-50-63(81)74-52-65(83)76-58(49-66(84)85)71(90)79-47-42-43-61(79)70(89)78-59(72(91)92)48-56(4)5/h56-61H,6-55H2,1-5H3,(H,73,82)(H,74,81)(H,75,88)(H,76,83)(H,77,80)(H,78,89)(H,84,85)(H,91,92)/t57-,58+,59+,60+,61+/m0/s1 3D Structure for NP0022254 (TAN-1511 C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H129N7O15S | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1364.9200 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1363.92674 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2R)-1-[(2R)-2-[2-(2-{2-[(2S)-3-{[(2S)-2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-tridecanamidopropanamido]acetamido}acetamido)acetamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2R)-1-[(2R)-2-[2-(2-{2-[(2S)-3-{[(2S)-2,3-bis(hexadecanoyloxy)propyl]sulfanyl}-2-tridecanamidopropanamido]acetamido}acetamido)acetamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(=O)CCCCCCCCCCCC)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O)OC(=O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H129N7O15S/c1-6-9-12-15-18-21-24-26-28-31-34-37-40-45-67(86)93-53-57(94-68(87)46-41-38-35-32-29-27-25-22-19-16-13-10-7-2)54-95-55-60(77-62(80)44-39-36-33-30-23-20-17-14-11-8-3)69(88)75-51-64(82)73-50-63(81)74-52-65(83)76-58(49-66(84)85)71(90)79-47-42-43-61(79)70(89)78-59(72(91)92)48-56(4)5/h56-61H,6-55H2,1-5H3,(H,73,82)(H,74,81)(H,75,88)(H,76,83)(H,77,80)(H,78,89)(H,84,85)(H,91,92) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RUVZSONMRXAXLJ-UHFFFAOYSA-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 | NPA009041 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444124 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85144490 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
