Showing NP-Card for (2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside (NP0023590)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:39:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023590 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside is found in Cyanobacterium. It was first documented in 1997 (PMID: 9428159). Based on a literature review very few articles have been published on (2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-alpha-D-glucopyranoside. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)Mrv1652307042108193D 226226 0 0 0 0 999 V2000 2.2131 5.4945 4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 4.2985 5.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9572 3.7758 5.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 3.6841 7.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 4.0958 8.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5500 3.1777 9.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 1.9041 9.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.9493 8.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4965 -0.0837 7.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.3172 6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.3568 5.4368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6102 -0.6957 4.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2300 0.0116 3.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9785 -0.8898 2.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2609 -2.0131 1.8507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0703 -1.6415 0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5467 -2.9411 0.4265 C 0 0 2 0 0 0 0 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0 83211 1 0 84212 1 0 84213 1 0 85214 1 0 85215 1 0 86216 1 0 86217 1 0 87218 1 0 87219 1 0 88220 1 0 88221 1 0 89222 1 0 89223 1 0 90224 1 0 90225 1 0 90226 1 0 M END 3D SDF for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)Mrv1652307042108193D 226226 0 0 0 0 999 V2000 2.2131 5.4945 4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 4.2985 5.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9572 3.7758 5.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 3.6841 7.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 4.0958 8.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5500 3.1777 9.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 1.9041 9.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.9493 8.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4965 -0.0837 7.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.3172 6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.3568 5.4368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6102 -0.6957 4.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2300 0.0116 3.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9785 -0.8898 2.4790 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0 0 0 0 60170 1 0 0 0 0 61171 1 0 0 0 0 61172 1 0 0 0 0 62173 1 0 0 0 0 62174 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 0 0 0 0 66182 1 0 0 0 0 67183 1 0 0 0 0 67184 1 0 0 0 0 68185 1 0 0 0 0 68186 1 0 0 0 0 69187 1 0 0 0 0 69188 1 0 0 0 0 70189 1 0 0 0 0 70190 1 0 0 0 0 71191 1 0 0 0 0 71192 1 0 0 0 0 72193 1 0 0 0 0 72194 1 0 0 0 0 72195 1 0 0 0 0 76196 1 0 0 0 0 76197 1 0 0 0 0 77198 1 0 0 0 0 77199 1 0 0 0 0 78200 1 0 0 0 0 78201 1 0 0 0 0 79202 1 0 0 0 0 79203 1 0 0 0 0 80204 1 0 0 0 0 80205 1 0 0 0 0 81206 1 0 0 0 0 81207 1 0 0 0 0 82208 1 0 0 0 0 82209 1 0 0 0 0 83210 1 0 0 0 0 83211 1 0 0 0 0 84212 1 0 0 0 0 84213 1 0 0 0 0 85214 1 0 0 0 0 85215 1 0 0 0 0 86216 1 0 0 0 0 86217 1 0 0 0 0 87218 1 0 0 0 0 87219 1 0 0 0 0 88220 1 0 0 0 0 88221 1 0 0 0 0 89222 1 0 0 0 0 89223 1 0 0 0 0 90224 1 0 0 0 0 90225 1 0 0 0 0 90226 1 0 0 0 0 M END > <DATABASE_ID> NP0023590 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([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])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([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@@]1([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])[S](=O)(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C75H136O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h9,13,21,25,33-34,66-67,72-75,80H,5-8,10-12,14-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b13-9-,25-21-,34-33-/t66-,67-,72-,73-,74-,75+/m0/s1 > <INCHI_KEY> IGIPAMVOOWTWBP-DYVXTHGOSA-N > <FORMULA> C75H136O14S > <MOLECULAR_WEIGHT> 1293.96 > <EXACT_MASS> 1292.965080233 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 226 > <JCHEM_AVERAGE_POLARIZABILITY> 153.13051036861015 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3R,4S,5S,6R)-4,5-bis(hexadecanoyloxy)-6-[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid > <JCHEM_LOGP> 23.58813101833333 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.075745226840564 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.1972066660801266 > <JCHEM_PKA_STRONGEST_BASIC> -3.6529017730408713 > <JCHEM_POLAR_SURFACE_AREA> 198.25999999999996 > <JCHEM_REFRACTIVITY> 368.2408 > <JCHEM_ROTATABLE_BOND_COUNT> 69 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> [(2R,3R,4S,5S,6R)-4,5-bis(hexadecanoyloxy)-6-[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)RDKit 3D 226226 0 0 0 0 0 0 0 0999 V2000 2.2131 5.4945 4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 4.2985 5.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 3.7758 5.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 3.6841 7.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 4.0958 8.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 3.1777 9.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 1.9041 9.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.9493 8.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.0837 7.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.3172 6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.3568 5.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 -0.6957 4.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 0.0116 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.8898 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -2.0131 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -1.6415 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -2.9411 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -2.8738 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -3.8773 -1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -1.8612 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -1.9233 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -1.8218 -2.8247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3980 -0.4320 -3.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 0.4012 -2.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 1.6053 -3.4862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0412 2.6370 -2.7307 O 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 2.4724 2.8780 -3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.7285 -4.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 2.1310 -5.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 1.0214 -6.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 1.4883 -8.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 0.3693 -9.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 1.7548 -3.6444 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6923 0.5466 -3.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4399 -0.2569 -4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 0.1081 -5.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -1.5513 -3.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 -1.7787 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3403 -3.0926 -1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 -3.3721 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -2.2913 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 -2.5789 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 -1.5011 2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -1.6350 4.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3046 -2.9395 4.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 -3.1291 6.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 2.9925 3.7920 -3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 3.0176 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 0.8455 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 1.5243 -4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 3.0985 -6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 2.2051 -5.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 0.0962 -6.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 0.7798 -6.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 1.6858 -8.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 2.4123 -8.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 0.7030 -10.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -0.5189 -8.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 0.1328 -8.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.0239 -4.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 -2.3759 -4.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -1.4508 -3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -1.8363 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 -0.9626 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4593 -3.0885 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 -3.9415 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -3.3677 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -4.3520 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7189 -2.1569 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -1.3491 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -3.5642 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -2.5506 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 -0.5171 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0519 -1.4548 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 -0.8082 4.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 -1.4277 4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4528 -2.8139 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1084 -3.8324 4.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 -2.4936 6.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5180 -4.1820 6.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -1.9880 6.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -3.2498 8.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -5.0420 6.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 -3.8231 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 -4.0548 4.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -2.8929 4.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -5.9127 5.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -4.6754 5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -4.6501 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -5.9747 3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -4.2602 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -5.4040 -5.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -5.0575 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -3.4416 -6.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -4.5920 -6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -2.2660 -5.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -1.9666 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -2.2131 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -3.6525 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -5.0684 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -4.3449 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -3.8709 -5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 -4.8243 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -2.7999 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -2.8729 -5.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -1.3373 -5.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -1.1184 -4.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3461 -0.5921 -5.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 0.6780 -4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 -1.1967 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 0.5910 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -0.7094 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 1.0062 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 0.9793 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 0.3753 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 -1.3731 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -1.9971 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 -0.6669 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6187 -0.1120 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 -2.0245 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -3.0565 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -2.3645 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 1 27 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 35 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 22 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 54 25 1 0 1 91 1 0 1 92 1 0 1 93 1 0 2 94 1 0 2 95 1 0 3 96 1 0 4 97 1 0 5 98 1 0 5 99 1 0 6100 1 0 7101 1 0 8102 1 0 8103 1 0 9104 1 0 10105 1 0 11106 1 0 11107 1 0 12108 1 0 12109 1 0 13110 1 0 13111 1 0 14112 1 0 14113 1 0 15114 1 0 15115 1 0 16116 1 0 16117 1 0 17118 1 0 17119 1 0 21120 1 0 21121 1 0 22122 1 6 23123 1 0 23124 1 0 25125 1 6 27126 1 1 28127 1 0 28128 1 0 32129 1 0 33130 1 6 34131 1 0 35132 1 1 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 53163 1 0 54164 1 6 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 68185 1 0 68186 1 0 69187 1 0 69188 1 0 70189 1 0 70190 1 0 71191 1 0 71192 1 0 72193 1 0 72194 1 0 72195 1 0 76196 1 0 76197 1 0 77198 1 0 77199 1 0 78200 1 0 78201 1 0 79202 1 0 79203 1 0 80204 1 0 80205 1 0 81206 1 0 81207 1 0 82208 1 0 82209 1 0 83210 1 0 83211 1 0 84212 1 0 84213 1 0 85214 1 0 85215 1 0 86216 1 0 86217 1 0 87218 1 0 87219 1 0 88220 1 0 88221 1 0 89222 1 0 89223 1 0 90224 1 0 90225 1 0 90226 1 0 M END PDB for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)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 2.213 5.495 4.203 0.00 0.00 C+0 HETATM 2 C UNK 0 1.795 4.298 5.071 0.00 0.00 C+0 HETATM 3 C UNK 0 2.957 3.776 5.794 0.00 0.00 C+0 HETATM 4 C UNK 0 3.118 3.684 7.087 0.00 0.00 C+0 HETATM 5 C UNK 0 2.147 4.096 8.067 0.00 0.00 C+0 HETATM 6 C UNK 0 1.550 3.178 9.003 0.00 0.00 C+0 HETATM 7 C UNK 0 1.672 1.904 9.124 0.00 0.00 C+0 HETATM 8 C UNK 0 2.470 0.949 8.328 0.00 0.00 C+0 HETATM 9 C UNK 0 1.496 -0.084 7.822 0.00 0.00 C+0 HETATM 10 C UNK 0 1.268 -0.317 6.575 0.00 0.00 C+0 HETATM 11 C UNK 0 1.891 0.357 5.437 0.00 0.00 C+0 HETATM 12 C UNK 0 2.610 -0.696 4.572 0.00 0.00 C+0 HETATM 13 C UNK 0 3.230 0.012 3.376 0.00 0.00 C+0 HETATM 14 C UNK 0 3.978 -0.890 2.479 0.00 0.00 C+0 HETATM 15 C UNK 0 3.261 -2.013 1.851 0.00 0.00 C+0 HETATM 16 C UNK 0 2.070 -1.642 0.987 0.00 0.00 C+0 HETATM 17 C UNK 0 1.547 -2.941 0.427 0.00 0.00 C+0 HETATM 18 C UNK 0 0.373 -2.874 -0.419 0.00 0.00 C+0 HETATM 19 O UNK 0 0.141 -3.877 -1.191 0.00 0.00 O+0 HETATM 20 O UNK 0 -0.567 -1.861 -0.515 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.674 -1.923 -1.382 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.452 -1.822 -2.825 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.398 -0.432 -3.429 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.311 0.401 -2.847 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.549 1.605 -3.486 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.041 2.637 -2.731 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.301 3.918 -3.227 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.653 4.195 -4.533 0.00 0.00 C+0 HETATM 29 S UNK 0 -1.991 5.850 -5.049 0.00 0.00 S+0 HETATM 30 O UNK 0 -1.313 6.162 -6.365 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.449 6.145 -5.105 0.00 0.00 O+0 HETATM 32 O UNK 0 -1.359 6.873 -3.838 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.802 4.134 -3.376 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.263 5.254 -2.728 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.539 2.919 -2.786 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.111 2.853 -1.454 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.899 2.946 -0.334 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.148 3.100 -0.566 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.486 2.894 1.067 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.026 2.856 1.327 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.353 1.663 0.738 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.873 1.616 0.983 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.119 2.790 0.413 0.00 0.00 C+0 HETATM 44 C UNK 0 1.354 2.593 0.736 0.00 0.00 C+0 HETATM 45 C UNK 0 2.213 3.715 0.190 0.00 0.00 C+0 HETATM 46 C UNK 0 2.141 3.851 -1.295 0.00 0.00 C+0 HETATM 47 C UNK 0 2.621 2.612 -2.034 0.00 0.00 C+0 HETATM 48 C UNK 0 2.472 2.878 -3.521 0.00 0.00 C+0 HETATM 49 C UNK 0 2.935 1.728 -4.380 0.00 0.00 C+0 HETATM 50 C UNK 0 2.709 2.131 -5.840 0.00 0.00 C+0 HETATM 51 C UNK 0 3.182 1.021 -6.766 0.00 0.00 C+0 HETATM 52 C UNK 0 2.937 1.488 -8.181 0.00 0.00 C+0 HETATM 53 C UNK 0 3.411 0.369 -9.117 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.073 1.755 -3.644 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.692 0.547 -3.320 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.440 -0.257 -4.128 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.615 0.108 -5.323 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.058 -1.551 -3.663 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.737 -1.779 -2.197 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.340 -3.093 -1.778 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.032 -3.372 -0.331 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.643 -2.291 0.521 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.333 -2.579 2.003 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.989 -1.501 2.805 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.777 -1.635 4.285 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.305 -2.939 4.820 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.127 -3.129 6.273 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.797 -3.047 6.879 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.713 -3.951 6.467 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.218 -3.866 5.060 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.080 -4.917 4.968 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.486 -4.936 3.588 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.508 -2.683 -3.336 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.712 -3.659 -4.287 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.861 -3.782 -4.754 0.00 0.00 O+0 HETATM 76 C UNK 0 0.357 -4.553 -4.774 0.00 0.00 C+0 HETATM 77 C UNK 0 1.343 -3.886 -5.703 0.00 0.00 C+0 HETATM 78 C UNK 0 2.042 -2.741 -5.028 0.00 0.00 C+0 HETATM 79 C UNK 0 2.820 -3.107 -3.807 0.00 0.00 C+0 HETATM 80 C UNK 0 3.911 -4.061 -3.939 0.00 0.00 C+0 HETATM 81 C UNK 0 5.068 -3.872 -4.794 0.00 0.00 C+0 HETATM 82 C UNK 0 6.002 -2.751 -4.651 0.00 0.00 C+0 HETATM 83 C UNK 0 5.455 -1.371 -4.880 0.00 0.00 C+0 HETATM 84 C UNK 0 6.534 -0.335 -4.699 0.00 0.00 C+0 HETATM 85 C UNK 0 7.144 -0.276 -3.344 0.00 0.00 C+0 HETATM 86 C UNK 0 6.085 0.047 -2.313 0.00 0.00 C+0 HETATM 87 C UNK 0 6.681 0.130 -0.934 0.00 0.00 C+0 HETATM 88 C UNK 0 7.323 -1.157 -0.509 0.00 0.00 C+0 HETATM 89 C UNK 0 7.887 -0.955 0.906 0.00 0.00 C+0 HETATM 90 C UNK 0 8.547 -2.183 1.433 0.00 0.00 C+0 HETATM 91 H UNK 0 1.669 5.460 3.251 0.00 0.00 H+0 HETATM 92 H UNK 0 2.034 6.420 4.764 0.00 0.00 H+0 HETATM 93 H UNK 0 3.286 5.339 3.957 0.00 0.00 H+0 HETATM 94 H UNK 0 1.343 3.516 4.383 0.00 0.00 H+0 HETATM 95 H UNK 0 0.994 4.609 5.747 0.00 0.00 H+0 HETATM 96 H UNK 0 3.793 3.418 5.152 0.00 0.00 H+0 HETATM 97 H UNK 0 4.089 3.299 7.447 0.00 0.00 H+0 HETATM 98 H UNK 0 2.713 4.904 8.704 0.00 0.00 H+0 HETATM 99 H UNK 0 1.304 4.721 7.626 0.00 0.00 H+0 HETATM 100 H UNK 0 0.853 3.675 9.757 0.00 0.00 H+0 HETATM 101 H UNK 0 1.076 1.438 9.976 0.00 0.00 H+0 HETATM 102 H UNK 0 3.090 0.383 9.115 0.00 0.00 H+0 HETATM 103 H UNK 0 3.103 1.336 7.563 0.00 0.00 H+0 HETATM 104 H UNK 0 0.942 -0.683 8.583 0.00 0.00 H+0 HETATM 105 H UNK 0 0.502 -1.133 6.355 0.00 0.00 H+0 HETATM 106 H UNK 0 1.170 0.927 4.810 0.00 0.00 H+0 HETATM 107 H UNK 0 2.681 1.024 5.760 0.00 0.00 H+0 HETATM 108 H UNK 0 3.329 -1.251 5.167 0.00 0.00 H+0 HETATM 109 H UNK 0 1.813 -1.354 4.176 0.00 0.00 H+0 HETATM 110 H UNK 0 2.397 0.558 2.886 0.00 0.00 H+0 HETATM 111 H UNK 0 3.964 0.742 3.830 0.00 0.00 H+0 HETATM 112 H UNK 0 4.830 -1.352 3.079 0.00 0.00 H+0 HETATM 113 H UNK 0 4.525 -0.327 1.668 0.00 0.00 H+0 HETATM 114 H UNK 0 3.986 -2.508 1.136 0.00 0.00 H+0 HETATM 115 H UNK 0 2.978 -2.830 2.567 0.00 0.00 H+0 HETATM 116 H UNK 0 2.490 -1.014 0.162 0.00 0.00 H+0 HETATM 117 H UNK 0 1.266 -1.154 1.535 0.00 0.00 H+0 HETATM 118 H UNK 0 1.305 -3.613 1.301 0.00 0.00 H+0 HETATM 119 H UNK 0 2.425 -3.436 -0.053 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.510 -1.264 -1.011 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.109 -2.966 -1.193 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.490 -2.184 -3.329 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.351 -0.092 -3.338 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.615 -0.517 -4.510 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.998 1.616 -4.437 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.939 4.637 -2.470 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.565 4.011 -4.546 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.118 3.534 -5.329 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.806 7.758 -3.875 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.126 4.152 -4.429 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.554 5.653 -2.150 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.598 3.066 -2.948 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.927 1.974 1.518 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.909 3.736 1.679 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.548 3.820 1.030 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.878 2.805 2.444 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.766 0.747 1.266 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.571 1.480 -0.325 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.668 1.608 2.090 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.487 0.667 0.556 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.424 3.743 0.879 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.261 2.883 -0.680 0.00 0.00 H+0 HETATM 143 H UNK 0 1.525 2.519 1.829 0.00 0.00 H+0 HETATM 144 H UNK 0 1.686 1.662 0.280 0.00 0.00 H+0 HETATM 145 H UNK 0 2.019 4.629 0.741 0.00 0.00 H+0 HETATM 146 H UNK 0 3.275 3.410 0.428 0.00 0.00 H+0 HETATM 147 H UNK 0 2.785 4.722 -1.588 0.00 0.00 H+0 HETATM 148 H UNK 0 1.101 4.088 -1.588 0.00 0.00 H+0 HETATM 149 H UNK 0 2.086 1.717 -1.713 0.00 0.00 H+0 HETATM 150 H UNK 0 3.715 2.520 -1.844 0.00 0.00 H+0 HETATM 151 H UNK 0 2.993 3.792 -3.829 0.00 0.00 H+0 HETATM 152 H UNK 0 1.386 3.018 -3.687 0.00 0.00 H+0 HETATM 153 H UNK 0 2.307 0.846 -4.212 0.00 0.00 H+0 HETATM 154 H UNK 0 4.024 1.524 -4.243 0.00 0.00 H+0 HETATM 155 H UNK 0 3.164 3.099 -6.086 0.00 0.00 H+0 HETATM 156 H UNK 0 1.624 2.205 -5.985 0.00 0.00 H+0 HETATM 157 H UNK 0 2.598 0.096 -6.609 0.00 0.00 H+0 HETATM 158 H UNK 0 4.238 0.780 -6.586 0.00 0.00 H+0 HETATM 159 H UNK 0 1.883 1.686 -8.386 0.00 0.00 H+0 HETATM 160 H UNK 0 3.511 2.412 -8.422 0.00 0.00 H+0 HETATM 161 H UNK 0 3.291 0.703 -10.158 0.00 0.00 H+0 HETATM 162 H UNK 0 2.751 -0.519 -8.992 0.00 0.00 H+0 HETATM 163 H UNK 0 4.451 0.133 -8.825 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.253 2.024 -4.689 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.724 -2.376 -4.300 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.148 -1.451 -3.749 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.650 -1.836 -2.060 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.209 -0.963 -1.609 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.459 -3.088 -1.925 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.922 -3.942 -2.386 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.934 -3.368 -0.153 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.433 -4.352 0.003 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.719 -2.157 0.352 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.045 -1.349 0.325 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.763 -3.564 2.264 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.221 -2.551 2.065 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.554 -0.517 2.464 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.052 -1.455 2.521 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.390 -0.808 4.757 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.734 -1.428 4.516 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.453 -2.814 4.693 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.108 -3.832 4.250 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.834 -2.494 6.885 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.518 -4.182 6.495 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.395 -1.988 6.921 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.953 -3.250 8.000 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.965 -5.042 6.662 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.781 -3.823 7.113 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.918 -4.055 4.261 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.679 -2.893 4.867 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.481 -5.913 5.285 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.271 -4.675 5.692 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.421 -4.650 3.545 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.554 -5.975 3.201 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.042 -4.260 2.884 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.137 -5.404 -5.343 0.00 0.00 H+0 HETATM 197 H UNK 0 0.814 -5.058 -3.908 0.00 0.00 H+0 HETATM 198 H UNK 0 0.725 -3.442 -6.522 0.00 0.00 H+0 HETATM 199 H UNK 0 2.017 -4.592 -6.191 0.00 0.00 H+0 HETATM 200 H UNK 0 2.739 -2.266 -5.775 0.00 0.00 H+0 HETATM 201 H UNK 0 1.268 -1.967 -4.837 0.00 0.00 H+0 HETATM 202 H UNK 0 2.979 -2.213 -3.155 0.00 0.00 H+0 HETATM 203 H UNK 0 2.025 -3.652 -3.160 0.00 0.00 H+0 HETATM 204 H UNK 0 3.446 -5.068 -4.241 0.00 0.00 H+0 HETATM 205 H UNK 0 4.298 -4.345 -2.900 0.00 0.00 H+0 HETATM 206 H UNK 0 4.756 -3.871 -5.899 0.00 0.00 H+0 HETATM 207 H UNK 0 5.706 -4.824 -4.789 0.00 0.00 H+0 HETATM 208 H UNK 0 6.637 -2.800 -3.729 0.00 0.00 H+0 HETATM 209 H UNK 0 6.790 -2.873 -5.466 0.00 0.00 H+0 HETATM 210 H UNK 0 5.219 -1.337 -5.995 0.00 0.00 H+0 HETATM 211 H UNK 0 4.523 -1.118 -4.398 0.00 0.00 H+0 HETATM 212 H UNK 0 7.346 -0.592 -5.443 0.00 0.00 H+0 HETATM 213 H UNK 0 6.145 0.678 -4.983 0.00 0.00 H+0 HETATM 214 H UNK 0 7.689 -1.197 -3.136 0.00 0.00 H+0 HETATM 215 H UNK 0 7.863 0.591 -3.362 0.00 0.00 H+0 HETATM 216 H UNK 0 5.285 -0.709 -2.284 0.00 0.00 H+0 HETATM 217 H UNK 0 5.581 1.006 -2.591 0.00 0.00 H+0 HETATM 218 H UNK 0 7.408 0.979 -0.937 0.00 0.00 H+0 HETATM 219 H UNK 0 5.839 0.375 -0.237 0.00 0.00 H+0 HETATM 220 H UNK 0 8.189 -1.373 -1.173 0.00 0.00 H+0 HETATM 221 H UNK 0 6.603 -1.997 -0.477 0.00 0.00 H+0 HETATM 222 H UNK 0 7.051 -0.667 1.562 0.00 0.00 H+0 HETATM 223 H UNK 0 8.619 -0.112 0.824 0.00 0.00 H+0 HETATM 224 H UNK 0 9.662 -2.025 1.412 0.00 0.00 H+0 HETATM 225 H UNK 0 8.260 -3.057 0.812 0.00 0.00 H+0 HETATM 226 H UNK 0 8.206 -2.365 2.474 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 96 CONECT 4 3 5 97 CONECT 5 4 6 98 99 CONECT 6 5 7 100 CONECT 7 6 8 101 CONECT 8 7 9 102 103 CONECT 9 8 10 104 CONECT 10 9 11 105 CONECT 11 10 12 106 107 CONECT 12 11 13 108 109 CONECT 13 12 14 110 111 CONECT 14 13 15 112 113 CONECT 15 14 16 114 115 CONECT 16 15 17 116 117 CONECT 17 16 18 118 119 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 120 121 CONECT 22 21 23 73 122 CONECT 23 22 24 123 124 CONECT 24 23 25 CONECT 25 24 26 54 125 CONECT 26 25 27 CONECT 27 26 28 33 126 CONECT 28 27 29 127 128 CONECT 29 28 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 129 CONECT 33 27 34 35 130 CONECT 34 33 131 CONECT 35 33 36 54 132 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 133 134 CONECT 40 39 41 135 136 CONECT 41 40 42 137 138 CONECT 42 41 43 139 140 CONECT 43 42 44 141 142 CONECT 44 43 45 143 144 CONECT 45 44 46 145 146 CONECT 46 45 47 147 148 CONECT 47 46 48 149 150 CONECT 48 47 49 151 152 CONECT 49 48 50 153 154 CONECT 50 49 51 155 156 CONECT 51 50 52 157 158 CONECT 52 51 53 159 160 CONECT 53 52 161 162 163 CONECT 54 35 55 25 164 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 165 166 CONECT 59 58 60 167 168 CONECT 60 59 61 169 170 CONECT 61 60 62 171 172 CONECT 62 61 63 173 174 CONECT 63 62 64 175 176 CONECT 64 63 65 177 178 CONECT 65 64 66 179 180 CONECT 66 65 67 181 182 CONECT 67 66 68 183 184 CONECT 68 67 69 185 186 CONECT 69 68 70 187 188 CONECT 70 69 71 189 190 CONECT 71 70 72 191 192 CONECT 72 71 193 194 195 CONECT 73 22 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 196 197 CONECT 77 76 78 198 199 CONECT 78 77 79 200 201 CONECT 79 78 80 202 203 CONECT 80 79 81 204 205 CONECT 81 80 82 206 207 CONECT 82 81 83 208 209 CONECT 83 82 84 210 211 CONECT 84 83 85 212 213 CONECT 85 84 86 214 215 CONECT 86 85 87 216 217 CONECT 87 86 88 218 219 CONECT 88 87 89 220 221 CONECT 89 88 90 222 223 CONECT 90 89 224 225 226 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 4 CONECT 98 5 CONECT 99 5 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 10 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 13 CONECT 111 13 CONECT 112 14 CONECT 113 14 CONECT 114 15 CONECT 115 15 CONECT 116 16 CONECT 117 16 CONECT 118 17 CONECT 119 17 CONECT 120 21 CONECT 121 21 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 25 CONECT 126 27 CONECT 127 28 CONECT 128 28 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 35 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 40 CONECT 137 41 CONECT 138 41 CONECT 139 42 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 44 CONECT 144 44 CONECT 145 45 CONECT 146 45 CONECT 147 46 CONECT 148 46 CONECT 149 47 CONECT 150 47 CONECT 151 48 CONECT 152 48 CONECT 153 49 CONECT 154 49 CONECT 155 50 CONECT 156 50 CONECT 157 51 CONECT 158 51 CONECT 159 52 CONECT 160 52 CONECT 161 53 CONECT 162 53 CONECT 163 53 CONECT 164 54 CONECT 165 58 CONECT 166 58 CONECT 167 59 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 61 CONECT 172 61 CONECT 173 62 CONECT 174 62 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 67 CONECT 185 68 CONECT 186 68 CONECT 187 69 CONECT 188 69 CONECT 189 70 CONECT 190 70 CONECT 191 71 CONECT 192 71 CONECT 193 72 CONECT 194 72 CONECT 195 72 CONECT 196 76 CONECT 197 76 CONECT 198 77 CONECT 199 77 CONECT 200 78 CONECT 201 78 CONECT 202 79 CONECT 203 79 CONECT 204 80 CONECT 205 80 CONECT 206 81 CONECT 207 81 CONECT 208 82 CONECT 209 82 CONECT 210 83 CONECT 211 83 CONECT 212 84 CONECT 213 84 CONECT 214 85 CONECT 215 85 CONECT 216 86 CONECT 217 86 CONECT 218 87 CONECT 219 87 CONECT 220 88 CONECT 221 88 CONECT 222 89 CONECT 223 89 CONECT 224 90 CONECT 225 90 CONECT 226 90 MASTER 0 0 0 0 0 0 0 0 226 0 452 0 END 3D PDB for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)SMILES for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([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])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([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@@]1([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])[S](=O)(=O)O[H] INCHI for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)InChI=1S/C75H136O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h9,13,21,25,33-34,66-67,72-75,80H,5-8,10-12,14-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b13-9-,25-21-,34-33-/t66-,67-,72-,73-,74-,75+/m0/s1 Structure for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside)3D Structure for NP0023590 ((2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C75H136O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1293.9600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1292.96508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3R,4S,5S,6R)-4,5-bis(hexadecanoyloxy)-6-[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3R,4S,5S,6R)-4,5-bis(hexadecanoyloxy)-6-[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C75H136O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h9,13,21,25,33-34,66-67,72-75,80H,5-8,10-12,14-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b13-9-,25-21-,34-33- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IGIPAMVOOWTWBP-DYVXTHGOSA-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 | NPA012764 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443656 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586642 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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