Showing NP-Card for [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar (NP0013805)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:06:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar is found in Cyanobacterium. It was first documented in 2015 (PMID: 25675414). Based on a literature review very few articles have been published on [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)Mrv1652307042106593D 144145 0 0 0 0 999 V2000 -5.3754 -8.7956 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -7.6804 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -6.4145 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -6.1268 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -4.9399 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -4.1819 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -4.5754 -1.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5122 -3.1839 -1.9577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0073 -3.1651 -2.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4141 -4.4814 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.8919 -1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -5.4011 -3.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -2.3822 -0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -2.3901 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -2.8362 0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -1.9826 -1.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0849 -2.0420 -2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.5543 -0.6068 C 0 0 2 0 0 0 0 0 0 0 0 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0 45120 1 0 0 0 0 48121 1 0 0 0 0 48122 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 50125 1 0 0 0 0 53126 1 0 0 0 0 53127 1 0 0 0 0 54128 1 6 0 0 0 57129 1 0 0 0 0 58130 1 0 0 0 0 61131 1 6 0 0 0 62132 1 0 0 0 0 62133 1 0 0 0 0 63134 1 1 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 65140 1 0 0 0 0 66141 1 0 0 0 0 69142 1 0 0 0 0 69143 1 0 0 0 0 70144 1 0 0 0 0 M END 3D MOL for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)RDKit 3D 144145 0 0 0 0 0 0 0 0999 V2000 -5.3754 -8.7956 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -7.6804 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -6.4145 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -6.1268 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -4.9399 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -4.1819 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -4.5754 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -3.1839 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -3.1651 -2.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4141 -4.4814 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 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48121 1 0 0 0 0 48122 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 50125 1 0 0 0 0 53126 1 0 0 0 0 53127 1 0 0 0 0 54128 1 6 0 0 0 57129 1 0 0 0 0 58130 1 0 0 0 0 61131 1 6 0 0 0 62132 1 0 0 0 0 62133 1 0 0 0 0 63134 1 1 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 65140 1 0 0 0 0 66141 1 0 0 0 0 69142 1 0 0 0 0 69143 1 0 0 0 0 70144 1 0 0 0 0 M END > <DATABASE_ID> NP0013805 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])=C([H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C49H72N10O13/c1-8-33-44(65)53-26-42(63)56-37(22-27(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-12-13-21-52-49(50)51)45(66)57-34(30(6)43(64)58-36(47(68)69)19-20-40(61)54-33)18-17-28(4)23-29(5)39(72-31(7)60)24-32-14-10-9-11-15-32/h8-11,14-15,17-18,23,27,29-30,34-39H,12-13,16,19-22,24-26H2,1-7H3,(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+,33-8-/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1 > <INCHI_KEY> YDRTZHHACZYGHJ-CSBASIQISA-N > <FORMULA> C49H72N10O13 > <MOLECULAR_WEIGHT> 1009.172 > <EXACT_MASS> 1008.528032418 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 144 > <JCHEM_AVERAGE_POLARIZABILITY> 108.45493556095855 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-18-[(3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 1.15 > <JCHEM_LOGP> -2.14428425240663 > <ALOGPS_LOGS> -5.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.7053450240243633 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.091520875779208 > <JCHEM_PKA_STRONGEST_BASIC> 11.394931936043752 > <JCHEM_POLAR_SURFACE_AREA> 368.99999999999994 > <JCHEM_REFRACTIVITY> 263.9914000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.53e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-18-[(3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)RDKit 3D 144145 0 0 0 0 0 0 0 0999 V2000 -5.3754 -8.7956 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 -7.6804 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -6.4145 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -6.1268 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -4.9399 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -4.1819 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -4.5754 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -3.1839 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -3.1651 -2.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4141 -4.4814 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.8919 -1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -5.4011 -3.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -2.3822 -0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -2.3901 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -2.8362 0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -1.9826 -1.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0849 -2.0420 -2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.5543 -0.6068 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8514 -0.3801 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.1167 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 0.1078 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -0.6770 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.9268 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 1.1338 -1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1087 1.2696 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 0.6203 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3359 -0.8828 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -1.3229 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0222 -1.2343 2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9104 -1.6427 3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -2.1718 3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4338 -2.2546 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5307 -1.8385 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2302 1.2238 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0300 1.8365 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7427 2.4645 3.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3284 1.8650 1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.1533 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 1.1589 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.7424 2.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 2.0100 -0.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4845 3.3960 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 4.2216 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 5.6784 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 5.7975 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 7.1771 -1.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 8.1681 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 9.4773 -1.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 8.1730 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 2.1556 0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 2.9776 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 3.9943 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 3.0376 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 2.8796 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3868 4.2285 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 4.2658 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7283 5.3713 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 1.8641 0.9971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 0.5164 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -0.0108 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 -0.5798 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2466 -0.1531 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 0.8099 1.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3678 1.0939 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9519 0.7276 2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -1.3961 1.9784 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 -2.7641 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -3.4202 2.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1406 -3.6512 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0364 -4.0963 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 -5.3878 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 -5.7596 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 -8.9342 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -9.7148 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -8.6244 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 -7.9824 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 -6.8093 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -5.3661 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -4.5097 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -2.5580 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -2.7160 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -2.5452 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -5.6674 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -1.8043 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -2.6443 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -2.1433 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -1.0519 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -2.8792 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 0.0859 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 0.7968 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.4751 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.3105 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -0.0783 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 -1.4658 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 1.5068 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 2.3103 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 1.9484 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0584 1.9256 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5336 0.4089 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5536 0.7235 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -0.9927 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 -1.4604 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0504 -0.8274 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 -1.5931 4.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 -2.4879 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3878 -2.6639 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7882 -1.9445 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9276 1.7710 4.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 2.8058 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 3.3243 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -0.8391 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.5603 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 3.8434 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 3.3821 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 3.7375 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 4.2303 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 6.2691 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 6.1337 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 5.1928 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 5.4480 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 9.5582 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 10.1506 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 8.5533 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 7.8666 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 1.4387 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 4.0079 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 2.2337 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5908 2.4979 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 5.6342 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 2.3551 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -1.2755 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0454 0.2668 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 -1.0614 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4583 1.8342 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0624 0.2890 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3934 1.2162 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6697 2.0574 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2507 -0.2263 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 1.4647 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0147 1.1698 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -0.8347 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1526 -3.1375 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 -4.5282 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0392 -3.2980 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 26 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 18 38 1 0 38 39 1 0 39 40 2 0 39 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 2 3 47 48 1 0 47 49 1 0 41 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 54 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 61 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 71 3 1 0 33 28 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 4 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 6 12 83 1 0 13 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 17 88 1 0 18 89 1 6 19 90 1 0 20 91 1 0 22 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 24 96 1 1 25 97 1 0 25 98 1 0 25 99 1 0 26100 1 6 27101 1 0 27102 1 0 29103 1 0 30104 1 0 31105 1 0 32106 1 0 33107 1 0 36108 1 0 36109 1 0 36110 1 0 38111 1 0 41112 1 6 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 53126 1 0 53127 1 0 54128 1 6 57129 1 0 58130 1 0 61131 1 6 62132 1 0 62133 1 0 63134 1 1 64135 1 0 64136 1 0 64137 1 0 65138 1 0 65139 1 0 65140 1 0 66141 1 0 69142 1 0 69143 1 0 70144 1 0 M END PDB for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)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 -5.375 -8.796 0.372 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.366 -7.680 0.113 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.929 -6.415 0.068 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.549 -6.127 0.262 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.879 -4.940 -0.201 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.181 -4.182 0.421 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.075 -4.575 -1.694 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.512 -3.184 -1.958 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.007 -3.165 -2.021 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.414 -4.481 -2.122 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.683 -4.892 -1.101 0.00 0.00 O+0 HETATM 12 O UNK 0 -1.459 -5.401 -3.118 0.00 0.00 O+0 HETATM 13 N UNK 0 -1.554 -2.382 -0.850 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.220 -2.390 -0.381 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.086 -2.836 0.845 0.00 0.00 O+0 HETATM 16 C UNK 0 1.013 -1.983 -1.024 0.00 0.00 C+0 HETATM 17 C UNK 0 1.085 -2.042 -2.524 0.00 0.00 C+0 HETATM 18 C UNK 0 1.483 -0.554 -0.607 0.00 0.00 C+0 HETATM 19 C UNK 0 2.851 -0.380 -0.940 0.00 0.00 C+0 HETATM 20 C UNK 0 4.027 -0.117 -1.106 0.00 0.00 C+0 HETATM 21 C UNK 0 5.380 0.108 -1.384 0.00 0.00 C+0 HETATM 22 C UNK 0 6.088 -0.677 -2.462 0.00 0.00 C+0 HETATM 23 C UNK 0 6.174 0.927 -0.726 0.00 0.00 C+0 HETATM 24 C UNK 0 7.563 1.134 -1.010 0.00 0.00 C+0 HETATM 25 C UNK 0 8.109 1.270 -2.378 0.00 0.00 C+0 HETATM 26 C UNK 0 8.533 0.620 0.033 0.00 0.00 C+0 HETATM 27 C UNK 0 8.336 -0.883 0.250 0.00 0.00 C+0 HETATM 28 C UNK 0 9.318 -1.323 1.276 0.00 0.00 C+0 HETATM 29 C UNK 0 9.022 -1.234 2.585 0.00 0.00 C+0 HETATM 30 C UNK 0 9.910 -1.643 3.593 0.00 0.00 C+0 HETATM 31 C UNK 0 11.157 -2.172 3.218 0.00 0.00 C+0 HETATM 32 C UNK 0 11.434 -2.255 1.844 0.00 0.00 C+0 HETATM 33 C UNK 0 10.531 -1.839 0.921 0.00 0.00 C+0 HETATM 34 O UNK 0 8.230 1.224 1.271 0.00 0.00 O+0 HETATM 35 C UNK 0 9.030 1.837 2.148 0.00 0.00 C+0 HETATM 36 C UNK 0 8.743 2.465 3.423 0.00 0.00 C+0 HETATM 37 O UNK 0 10.328 1.865 1.768 0.00 0.00 O+0 HETATM 38 N UNK 0 1.011 -0.153 0.646 0.00 0.00 N+0 HETATM 39 C UNK 0 0.615 1.159 0.910 0.00 0.00 C+0 HETATM 40 O UNK 0 0.890 1.742 2.008 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.165 2.010 -0.074 0.00 0.00 C+0 HETATM 42 C UNK 0 0.485 3.396 -0.064 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.145 4.222 -1.128 0.00 0.00 C+0 HETATM 44 C UNK 0 0.289 5.678 -1.160 0.00 0.00 C+0 HETATM 45 C UNK 0 1.762 5.798 -1.356 0.00 0.00 C+0 HETATM 46 N UNK 0 2.124 7.177 -1.631 0.00 0.00 N+0 HETATM 47 C UNK 0 1.729 8.168 -1.036 0.00 0.00 C+0 HETATM 48 N UNK 0 2.216 9.477 -1.450 0.00 0.00 N+0 HETATM 49 N UNK 0 0.834 8.173 0.083 0.00 0.00 N+0 HETATM 50 N UNK 0 -1.503 2.156 0.568 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.540 2.978 0.335 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.752 3.994 1.188 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.594 3.038 -0.729 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.938 2.880 -0.054 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.387 4.229 0.332 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.590 4.266 0.904 0.00 0.00 O+0 HETATM 57 O UNK 0 -4.728 5.371 0.168 0.00 0.00 O+0 HETATM 58 N UNK 0 -4.973 1.864 0.997 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.911 0.516 0.983 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.726 -0.011 1.180 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.892 -0.580 0.796 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.247 -0.153 0.311 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.966 0.810 1.131 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.368 1.094 0.610 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.952 0.728 2.592 0.00 0.00 C+0 HETATM 66 N UNK 0 -5.906 -1.396 1.978 0.00 0.00 N+0 HETATM 67 C UNK 0 -6.056 -2.764 2.158 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.133 -3.420 2.812 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.141 -3.651 1.706 0.00 0.00 C+0 HETATM 70 N UNK 0 -7.036 -4.096 0.340 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.933 -5.388 -0.166 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.897 -5.760 -0.973 0.00 0.00 O+0 HETATM 73 H UNK 0 -4.764 -8.934 -0.547 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.942 -9.715 0.566 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.731 -8.624 1.226 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.390 -7.982 -0.037 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.981 -6.809 0.795 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.607 -5.366 -2.266 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.171 -4.510 -1.872 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.910 -2.558 -1.109 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.954 -2.716 -2.846 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.722 -2.545 -2.930 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.636 -5.667 -3.663 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.295 -1.804 -0.404 0.00 0.00 H+0 HETATM 85 H UNK 0 1.853 -2.644 -0.665 0.00 0.00 H+0 HETATM 86 H UNK 0 2.178 -2.143 -2.801 0.00 0.00 H+0 HETATM 87 H UNK 0 0.786 -1.052 -2.967 0.00 0.00 H+0 HETATM 88 H UNK 0 0.592 -2.879 -2.918 0.00 0.00 H+0 HETATM 89 H UNK 0 0.900 0.086 -1.386 0.00 0.00 H+0 HETATM 90 H UNK 0 2.954 0.797 -0.049 0.00 0.00 H+0 HETATM 91 H UNK 0 3.780 -0.475 -2.475 0.00 0.00 H+0 HETATM 92 H UNK 0 5.213 -1.311 -2.921 0.00 0.00 H+0 HETATM 93 H UNK 0 6.346 -0.078 -3.352 0.00 0.00 H+0 HETATM 94 H UNK 0 6.737 -1.466 -2.133 0.00 0.00 H+0 HETATM 95 H UNK 0 5.718 1.507 0.102 0.00 0.00 H+0 HETATM 96 H UNK 0 7.639 2.310 -0.706 0.00 0.00 H+0 HETATM 97 H UNK 0 7.479 1.948 -2.966 0.00 0.00 H+0 HETATM 98 H UNK 0 9.058 1.926 -2.266 0.00 0.00 H+0 HETATM 99 H UNK 0 8.534 0.409 -2.883 0.00 0.00 H+0 HETATM 100 H UNK 0 9.554 0.724 -0.293 0.00 0.00 H+0 HETATM 101 H UNK 0 7.331 -0.993 0.726 0.00 0.00 H+0 HETATM 102 H UNK 0 8.467 -1.460 -0.635 0.00 0.00 H+0 HETATM 103 H UNK 0 8.050 -0.827 2.949 0.00 0.00 H+0 HETATM 104 H UNK 0 9.705 -1.593 4.632 0.00 0.00 H+0 HETATM 105 H UNK 0 11.868 -2.488 3.949 0.00 0.00 H+0 HETATM 106 H UNK 0 12.388 -2.664 1.561 0.00 0.00 H+0 HETATM 107 H UNK 0 10.788 -1.944 -0.160 0.00 0.00 H+0 HETATM 108 H UNK 0 8.928 1.771 4.301 0.00 0.00 H+0 HETATM 109 H UNK 0 7.703 2.806 3.561 0.00 0.00 H+0 HETATM 110 H UNK 0 9.455 3.324 3.659 0.00 0.00 H+0 HETATM 111 H UNK 0 0.927 -0.839 1.456 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.268 1.560 -1.043 0.00 0.00 H+0 HETATM 113 H UNK 0 0.088 3.843 0.919 0.00 0.00 H+0 HETATM 114 H UNK 0 1.565 3.382 -0.096 0.00 0.00 H+0 HETATM 115 H UNK 0 0.223 3.737 -2.103 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.210 4.230 -1.219 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.256 6.269 -1.902 0.00 0.00 H+0 HETATM 118 H UNK 0 0.017 6.134 -0.149 0.00 0.00 H+0 HETATM 119 H UNK 0 2.120 5.193 -2.186 0.00 0.00 H+0 HETATM 120 H UNK 0 2.290 5.448 -0.436 0.00 0.00 H+0 HETATM 121 H UNK 0 2.042 9.558 -2.544 0.00 0.00 H+0 HETATM 122 H UNK 0 2.628 10.151 -0.928 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.153 8.553 -0.056 0.00 0.00 H+0 HETATM 124 H UNK 0 1.062 7.867 1.029 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.579 1.439 1.371 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.551 4.008 -1.210 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.448 2.234 -1.502 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.591 2.498 -0.920 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.059 5.634 -0.530 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.018 2.355 1.974 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.565 -1.276 -0.057 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.045 0.267 -0.736 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.832 -1.061 0.124 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.458 1.834 0.909 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.062 0.289 0.968 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.393 1.216 -0.475 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.670 2.057 1.073 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.251 -0.226 3.036 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.735 1.465 2.971 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.015 1.170 3.025 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.769 -0.835 2.887 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.153 -3.138 1.793 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.276 -4.528 2.432 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.039 -3.298 -0.373 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 CONECT 3 2 4 71 CONECT 4 3 5 77 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 78 79 CONECT 8 7 9 80 81 CONECT 9 8 10 13 82 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 83 CONECT 13 9 14 84 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 85 CONECT 17 16 86 87 88 CONECT 18 16 19 38 89 CONECT 19 18 20 90 CONECT 20 19 21 91 CONECT 21 20 22 23 CONECT 22 21 92 93 94 CONECT 23 21 24 95 CONECT 24 23 25 26 96 CONECT 25 24 97 98 99 CONECT 26 24 27 34 100 CONECT 27 26 28 101 102 CONECT 28 27 29 33 CONECT 29 28 30 103 CONECT 30 29 31 104 CONECT 31 30 32 105 CONECT 32 31 33 106 CONECT 33 32 28 107 CONECT 34 26 35 CONECT 35 34 36 37 CONECT 36 35 108 109 110 CONECT 37 35 CONECT 38 18 39 111 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 50 112 CONECT 42 41 43 113 114 CONECT 43 42 44 115 116 CONECT 44 43 45 117 118 CONECT 45 44 46 119 120 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 121 122 CONECT 49 47 123 124 CONECT 50 41 51 125 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 126 127 CONECT 54 53 55 58 128 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 129 CONECT 58 54 59 130 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 131 CONECT 62 61 63 132 133 CONECT 63 62 64 65 134 CONECT 64 63 135 136 137 CONECT 65 63 138 139 140 CONECT 66 61 67 141 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 142 143 CONECT 70 69 71 144 CONECT 71 70 72 3 CONECT 72 71 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 7 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 9 CONECT 83 12 CONECT 84 13 CONECT 85 16 CONECT 86 17 CONECT 87 17 CONECT 88 17 CONECT 89 18 CONECT 90 19 CONECT 91 20 CONECT 92 22 CONECT 93 22 CONECT 94 22 CONECT 95 23 CONECT 96 24 CONECT 97 25 CONECT 98 25 CONECT 99 25 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 36 CONECT 109 36 CONECT 110 36 CONECT 111 38 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 48 CONECT 122 48 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 53 CONECT 127 53 CONECT 128 54 CONECT 129 57 CONECT 130 58 CONECT 131 61 CONECT 132 62 CONECT 133 62 CONECT 134 63 CONECT 135 64 CONECT 136 64 CONECT 137 64 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 69 CONECT 143 69 CONECT 144 70 MASTER 0 0 0 0 0 0 0 0 144 0 290 0 END SMILES for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])=C([H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar)InChI=1S/C49H72N10O13/c1-8-33-44(65)53-26-42(63)56-37(22-27(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-12-13-21-52-49(50)51)45(66)57-34(30(6)43(64)58-36(47(68)69)19-20-40(61)54-33)18-17-28(4)23-29(5)39(72-31(7)60)24-32-14-10-9-11-15-32/h8-11,14-15,17-18,23,27,29-30,34-39H,12-13,16,19-22,24-26H2,1-7H3,(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+,33-8-/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1 3D Structure for NP0013805 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H72N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1009.1720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1008.52803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,8S,11R,15S,18S,19S,22R)-18-[(3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,8S,11R,15S,18S,19S,22R)-18-[(3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C=C1/NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H72N10O13/c1-8-33-44(65)53-26-42(63)56-37(22-27(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-12-13-21-52-49(50)51)45(66)57-34(30(6)43(64)58-36(47(68)69)19-20-40(61)54-33)18-17-28(4)23-29(5)39(72-31(7)60)24-32-14-10-9-11-15-32/h8-11,14-15,17-18,23,27,29-30,34-39H,12-13,16,19-22,24-26H2,1-7H3,(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,28-23+,33-8-/t29-,30-,34-,35-,36+,37-,38+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YDRTZHHACZYGHJ-CSBASIQISA-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 | NPA027489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146683802 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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