Showing NP-Card for Megalomicin A (NP0021752)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:01:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Megalomicin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Megalomicin a is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Megalomicin A is found in Micromonospora megalomicea. Based on a literature review very few articles have been published on Megalomicin a. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021752 (Megalomicin A)
Mrv1652307042108013D
141144 0 0 0 0 999 V2000
-4.1828 -1.0412 -4.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -1.1411 -4.0466 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6481 -0.1985 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0528 1.1600 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6318 1.7259 -1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 1.4320 0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8446 0.7650 1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 1.5658 2.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9002 1.3262 2.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4810 2.1506 3.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6376 2.9470 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 1.3235 4.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 3.1228 4.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1842 0.5786 0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4635 2.0032 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021752 (Megalomicin A) RDKit 3D
141144 0 0 0 0 0 0 0 0999 V2000
-4.1828 -1.0412 -4.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
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61141 1 0
M END
3D SDF for NP0021752 (Megalomicin A)
Mrv1652307042108013D
141144 0 0 0 0 999 V2000
-4.1828 -1.0412 -4.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6988 0.7916 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 94 1 0 0 0 0
28 95 1 0 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 6 0 0 0
32 99 1 0 0 0 0
32100 1 0 0 0 0
32101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
34105 1 1 0 0 0
35106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
39110 1 1 0 0 0
40111 1 0 0 0 0
40112 1 0 0 0 0
41113 1 6 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 6 0 0 0
46121 1 0 0 0 0
47122 1 1 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
55132 1 1 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 6 0 0 0
58137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021752
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1
> <INCHI_KEY>
LRWRQTMTYVZKQW-WWDNQWNISA-N
> <FORMULA>
C44H80N2O15
> <MOLECULAR_WEIGHT>
877.123
> <EXACT_MASS>
876.555869884
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
95.4033715625508
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,13S,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
2.8387212619999964
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.868028858082894
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.414880813858193
> <JCHEM_PKA_STRONGEST_BASIC>
8.684149225738766
> <JCHEM_POLAR_SURFACE_AREA>
226.60999999999999
> <JCHEM_REFRACTIVITY>
222.37160000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.45e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,13S,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021752 (Megalomicin A) RDKit 3D
141144 0 0 0 0 0 0 0 0999 V2000
-4.1828 -1.0412 -4.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -1.1411 -4.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 -1.6835 -2.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7668 -0.8916 -1.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -0.1985 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -0.6955 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 1.1600 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6318 1.7259 -1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 1.4320 0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8446 0.7650 1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 1.5658 2.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9002 1.3262 2.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 2.1506 3.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6376 2.9470 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 1.3235 4.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 3.1228 4.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0259 3.7441 5.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 2.4866 4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0171 3.5255 4.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 1.3908 3.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 1.4030 0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2744 2.8695 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 0.5786 0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2554 1.3993 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 1.4126 -1.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6778 0.7478 -1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 1.5341 -1.9569 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1626 2.1784 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 2.5686 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 2.9977 -3.3857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2332 4.3665 -3.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 4.7435 -4.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 5.3287 -2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 2.7786 -2.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1521 3.0348 -2.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -0.6512 0.8502 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4139 -0.8802 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 -0.2410 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 -1.0874 1.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2122 -1.2266 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 -2.4985 0.9311 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2906 -2.5289 0.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 -1.5635 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8209 -3.8543 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -2.7921 2.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9157 -3.4258 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -1.5469 3.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1740 -1.9963 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 -0.6687 2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.7711 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -2.8836 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2997 -4.2946 -2.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4053 -4.7583 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -3.0928 -2.6499 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8834 -3.0906 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7759 -3.3594 -4.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -0.0078 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5023 2.5286 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 2.6413 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 1.5385 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0544 0.2516 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5847 2.3826 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5669 2.9886 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6420 3.9558 3.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1740 0.7502 5.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 3.8950 3.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 3.1970 6.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 2.1115 5.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 4.1072 5.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 4.1819 3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 2.9471 4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 1.2864 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7993 3.4101 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 3.3240 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 2.9234 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 0.1753 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 0.7916 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 0.8508 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 2.0032 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 1.8516 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 3.2909 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 3.3938 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 2.1382 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 2.3767 -4.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 5.6619 -5.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 3.9494 -5.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 4.9822 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 6.2677 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 5.0139 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 5.6687 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 3.5275 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 3.8488 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 -0.4499 3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -0.5241 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -1.9807 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -2.1109 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -1.2874 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8816 -0.3330 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 -3.3096 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6338 -2.0208 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0686 -1.4164 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -0.6077 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 -3.9964 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 -4.6214 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3709 -4.0298 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 -3.5236 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -4.1525 3.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 -1.0551 3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -1.1088 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 -2.4206 5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -2.7796 4.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -2.3352 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 -1.3733 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -3.7834 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 -2.8850 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -2.6474 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 -1.3532 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -5.2767 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -3.9532 -4.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 -5.7263 -3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -4.9031 -3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 -5.0650 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -5.5010 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -2.0854 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6672 -3.5101 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -3.7434 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -4.1680 -4.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 1
13 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
9 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
30 34 1 0
34 35 1 0
23 36 1 0
36 37 1 0
36 38 1 1
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
41 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
36 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 6
59 3 1 0
20 11 1 0
34 25 1 0
49 39 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
2 66 1 0
3 67 1 1
7 68 1 1
8 69 1 0
8 70 1 0
8 71 1 0
9 72 1 1
11 73 1 6
12 74 1 0
12 75 1 0
14 76 1 0
14 77 1 0
14 78 1 0
15 79 1 0
16 80 1 6
17 81 1 0
18 82 1 1
19 83 1 0
19 84 1 0
19 85 1 0
21 86 1 1
22 87 1 0
22 88 1 0
22 89 1 0
23 90 1 6
25 91 1 6
27 92 1 6
28 93 1 0
28 94 1 0
28 95 1 0
29 96 1 0
29 97 1 0
30 98 1 6
32 99 1 0
32100 1 0
32101 1 0
33102 1 0
33103 1 0
33104 1 0
34105 1 1
35106 1 0
37107 1 0
37108 1 0
37109 1 0
39110 1 1
40111 1 0
40112 1 0
41113 1 6
43114 1 0
43115 1 0
43116 1 0
44117 1 0
44118 1 0
44119 1 0
45120 1 6
46121 1 0
47122 1 1
48123 1 0
48124 1 0
48125 1 0
50126 1 0
50127 1 0
51128 1 1
52129 1 0
52130 1 0
52131 1 0
55132 1 1
56133 1 0
56134 1 0
56135 1 0
57136 1 6
58137 1 0
60138 1 0
60139 1 0
60140 1 0
61141 1 0
M END
PDB for NP0021752 (Megalomicin A)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 -4.183 -1.041 -4.726 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.886 -1.141 -4.047 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.982 -1.684 -2.604 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.767 -0.892 -1.804 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.648 -0.199 -0.654 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.076 -0.696 0.461 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.053 1.160 -0.474 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.632 1.726 -1.805 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.237 1.432 0.682 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.845 0.765 1.775 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.422 1.566 2.704 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.900 1.326 2.783 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.481 2.151 3.914 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.638 2.947 3.370 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.900 1.323 4.930 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.461 3.123 4.467 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.026 3.744 5.576 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.138 2.487 4.787 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.017 3.526 4.739 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.849 1.391 3.967 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.785 1.403 0.810 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.274 2.869 0.684 0.00 0.00 C+0 HETATM 23 C UNK 0 0.184 0.579 0.163 0.00 0.00 C+0 HETATM 24 O UNK 0 1.255 1.399 -0.262 0.00 0.00 O+0 HETATM 25 C UNK 0 1.478 1.413 -1.627 0.00 0.00 C+0 HETATM 26 O UNK 0 2.678 0.748 -1.936 0.00 0.00 O+0 HETATM 27 C UNK 0 3.790 1.534 -1.957 0.00 0.00 C+0 HETATM 28 C UNK 0 4.163 2.178 -0.644 0.00 0.00 C+0 HETATM 29 C UNK 0 3.757 2.569 -3.078 0.00 0.00 C+0 HETATM 30 C UNK 0 2.371 2.998 -3.386 0.00 0.00 C+0 HETATM 31 N UNK 0 2.233 4.367 -3.765 0.00 0.00 N+0 HETATM 32 C UNK 0 2.916 4.744 -4.966 0.00 0.00 C+0 HETATM 33 C UNK 0 2.368 5.329 -2.723 0.00 0.00 C+0 HETATM 34 C UNK 0 1.422 2.779 -2.207 0.00 0.00 C+0 HETATM 35 O UNK 0 0.152 3.035 -2.772 0.00 0.00 O+0 HETATM 36 C UNK 0 0.801 -0.651 0.850 0.00 0.00 C+0 HETATM 37 C UNK 0 0.414 -0.880 2.249 0.00 0.00 C+0 HETATM 38 O UNK 0 2.170 -0.241 0.992 0.00 0.00 O+0 HETATM 39 C UNK 0 3.036 -1.087 1.531 0.00 0.00 C+0 HETATM 40 C UNK 0 4.212 -1.227 0.593 0.00 0.00 C+0 HETATM 41 C UNK 0 4.939 -2.498 0.931 0.00 0.00 C+0 HETATM 42 N UNK 0 6.291 -2.529 0.482 0.00 0.00 N+0 HETATM 43 C UNK 0 7.179 -1.563 1.031 0.00 0.00 C+0 HETATM 44 C UNK 0 6.821 -3.854 0.424 0.00 0.00 C+0 HETATM 45 C UNK 0 4.732 -2.792 2.380 0.00 0.00 C+0 HETATM 46 O UNK 0 5.916 -3.426 2.826 0.00 0.00 O+0 HETATM 47 C UNK 0 4.590 -1.547 3.174 0.00 0.00 C+0 HETATM 48 C UNK 0 4.174 -1.996 4.587 0.00 0.00 C+0 HETATM 49 O UNK 0 3.604 -0.669 2.752 0.00 0.00 O+0 HETATM 50 C UNK 0 0.854 -1.771 -0.078 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.147 -2.884 -0.069 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.389 -2.453 0.630 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.346 -3.374 -1.460 0.00 0.00 C+0 HETATM 54 O UNK 0 0.468 -2.895 -2.294 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.300 -4.295 -2.002 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.843 -4.745 -3.417 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.736 -4.178 -2.035 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.405 -4.758 -0.899 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.498 -3.093 -2.650 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.883 -3.091 -2.027 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.776 -3.359 -4.037 0.00 0.00 O+0 HETATM 62 H UNK 0 -4.285 -0.008 -5.173 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.195 -1.706 -5.631 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.073 -1.170 -4.083 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.385 -0.168 -3.982 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.211 -1.855 -4.566 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.906 -1.703 -2.316 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.051 1.735 -0.314 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.440 1.563 -2.551 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.751 1.214 -2.227 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.516 2.822 -1.735 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.502 2.529 0.972 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.285 2.641 2.382 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.394 1.539 1.820 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.054 0.252 2.990 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.585 2.383 3.584 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.567 2.989 2.251 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.642 3.956 3.814 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.174 0.750 5.271 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.311 3.895 3.681 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.005 3.197 6.387 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.171 2.111 5.828 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.052 4.107 5.671 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.128 4.182 3.849 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.074 2.947 4.732 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.586 1.286 1.935 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.799 3.410 1.528 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.672 3.324 -0.228 0.00 0.00 H+0 HETATM 89 H UNK 0 0.810 2.923 0.809 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.202 0.175 -0.820 0.00 0.00 H+0 HETATM 91 H UNK 0 0.699 0.792 -2.120 0.00 0.00 H+0 HETATM 92 H UNK 0 4.646 0.851 -2.215 0.00 0.00 H+0 HETATM 93 H UNK 0 3.463 2.003 0.172 0.00 0.00 H+0 HETATM 94 H UNK 0 5.180 1.852 -0.280 0.00 0.00 H+0 HETATM 95 H UNK 0 4.309 3.291 -0.811 0.00 0.00 H+0 HETATM 96 H UNK 0 4.428 3.394 -2.759 0.00 0.00 H+0 HETATM 97 H UNK 0 4.195 2.138 -4.002 0.00 0.00 H+0 HETATM 98 H UNK 0 1.930 2.377 -4.224 0.00 0.00 H+0 HETATM 99 H UNK 0 2.436 5.662 -5.384 0.00 0.00 H+0 HETATM 100 H UNK 0 2.832 3.949 -5.734 0.00 0.00 H+0 HETATM 101 H UNK 0 3.971 4.982 -4.724 0.00 0.00 H+0 HETATM 102 H UNK 0 2.780 6.268 -3.201 0.00 0.00 H+0 HETATM 103 H UNK 0 3.106 5.014 -1.978 0.00 0.00 H+0 HETATM 104 H UNK 0 1.408 5.669 -2.269 0.00 0.00 H+0 HETATM 105 H UNK 0 1.693 3.527 -1.444 0.00 0.00 H+0 HETATM 106 H UNK 0 0.254 3.849 -3.322 0.00 0.00 H+0 HETATM 107 H UNK 0 1.135 -0.450 3.025 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.528 -0.524 2.640 0.00 0.00 H+0 HETATM 109 H UNK 0 0.454 -1.981 2.521 0.00 0.00 H+0 HETATM 110 H UNK 0 2.680 -2.111 1.763 0.00 0.00 H+0 HETATM 111 H UNK 0 3.870 -1.287 -0.453 0.00 0.00 H+0 HETATM 112 H UNK 0 4.882 -0.333 0.645 0.00 0.00 H+0 HETATM 113 H UNK 0 4.399 -3.310 0.372 0.00 0.00 H+0 HETATM 114 H UNK 0 7.634 -2.021 1.962 0.00 0.00 H+0 HETATM 115 H UNK 0 8.069 -1.416 0.343 0.00 0.00 H+0 HETATM 116 H UNK 0 6.756 -0.608 1.324 0.00 0.00 H+0 HETATM 117 H UNK 0 7.555 -3.996 1.258 0.00 0.00 H+0 HETATM 118 H UNK 0 6.039 -4.621 0.480 0.00 0.00 H+0 HETATM 119 H UNK 0 7.371 -4.030 -0.548 0.00 0.00 H+0 HETATM 120 H UNK 0 3.916 -3.524 2.561 0.00 0.00 H+0 HETATM 121 H UNK 0 5.744 -4.152 3.449 0.00 0.00 H+0 HETATM 122 H UNK 0 5.571 -1.055 3.331 0.00 0.00 H+0 HETATM 123 H UNK 0 3.869 -1.109 5.139 0.00 0.00 H+0 HETATM 124 H UNK 0 5.085 -2.421 5.069 0.00 0.00 H+0 HETATM 125 H UNK 0 3.412 -2.780 4.517 0.00 0.00 H+0 HETATM 126 H UNK 0 1.841 -2.335 -0.078 0.00 0.00 H+0 HETATM 127 H UNK 0 0.835 -1.373 -1.141 0.00 0.00 H+0 HETATM 128 H UNK 0 0.227 -3.783 0.493 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.550 -2.885 1.635 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.234 -2.647 -0.058 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.456 -1.353 0.755 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.107 -5.277 -1.424 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.992 -3.953 -4.150 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.281 -5.726 -3.674 0.00 0.00 H+0 HETATM 135 H UNK 0 0.255 -4.903 -3.308 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.018 -5.065 -2.757 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.864 -5.501 -0.547 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.178 -2.085 -1.641 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.667 -3.510 -2.697 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.952 -3.743 -1.116 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.341 -4.168 -4.116 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 66 CONECT 3 2 4 59 67 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 68 CONECT 8 7 69 70 71 CONECT 9 7 10 21 72 CONECT 10 9 11 CONECT 11 10 12 20 73 CONECT 12 11 13 74 75 CONECT 13 12 14 15 16 CONECT 14 13 76 77 78 CONECT 15 13 79 CONECT 16 13 17 18 80 CONECT 17 16 81 CONECT 18 16 19 20 82 CONECT 19 18 83 84 85 CONECT 20 18 11 CONECT 21 9 22 23 86 CONECT 22 21 87 88 89 CONECT 23 21 24 36 90 CONECT 24 23 25 CONECT 25 24 26 34 91 CONECT 26 25 27 CONECT 27 26 28 29 92 CONECT 28 27 93 94 95 CONECT 29 27 30 96 97 CONECT 30 29 31 34 98 CONECT 31 30 32 33 CONECT 32 31 99 100 101 CONECT 33 31 102 103 104 CONECT 34 30 35 25 105 CONECT 35 34 106 CONECT 36 23 37 38 50 CONECT 37 36 107 108 109 CONECT 38 36 39 CONECT 39 38 40 49 110 CONECT 40 39 41 111 112 CONECT 41 40 42 45 113 CONECT 42 41 43 44 CONECT 43 42 114 115 116 CONECT 44 42 117 118 119 CONECT 45 41 46 47 120 CONECT 46 45 121 CONECT 47 45 48 49 122 CONECT 48 47 123 124 125 CONECT 49 47 39 CONECT 50 36 51 126 127 CONECT 51 50 52 53 128 CONECT 52 51 129 130 131 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 57 132 CONECT 56 55 133 134 135 CONECT 57 55 58 59 136 CONECT 58 57 137 CONECT 59 57 60 61 3 CONECT 60 59 138 139 140 CONECT 61 59 141 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 2 CONECT 67 3 CONECT 68 7 CONECT 69 8 CONECT 70 8 CONECT 71 8 CONECT 72 9 CONECT 73 11 CONECT 74 12 CONECT 75 12 CONECT 76 14 CONECT 77 14 CONECT 78 14 CONECT 79 15 CONECT 80 16 CONECT 81 17 CONECT 82 18 CONECT 83 19 CONECT 84 19 CONECT 85 19 CONECT 86 21 CONECT 87 22 CONECT 88 22 CONECT 89 22 CONECT 90 23 CONECT 91 25 CONECT 92 27 CONECT 93 28 CONECT 94 28 CONECT 95 28 CONECT 96 29 CONECT 97 29 CONECT 98 30 CONECT 99 32 CONECT 100 32 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 35 CONECT 107 37 CONECT 108 37 CONECT 109 37 CONECT 110 39 CONECT 111 40 CONECT 112 40 CONECT 113 41 CONECT 114 43 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 48 CONECT 125 48 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 52 CONECT 132 55 CONECT 133 56 CONECT 134 56 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 61 MASTER 0 0 0 0 0 0 0 0 141 0 288 0 END SMILES for NP0021752 (Megalomicin A)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021752 (Megalomicin A)InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 3D Structure for NP0021752 (Megalomicin A) | 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| Synonyms |
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| Chemical Formula | C44H80N2O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 877.1230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 876.55587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4S,5S,6R,7R,9R,11R,13S,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4S,5S,6R,7R,9R,11R,13S,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LRWRQTMTYVZKQW-WWDNQWNISA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C11985 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 31864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
