Showing NP-Card for Controlin V (NP0341878)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-10-14 08:49:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 22:16:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0341878 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3366 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Controlin V | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Controlin V. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0341878 (Controlin V)
Mrv2104 01112309012D
125132 0 0 1 0 999 V2000
14.8324 -3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 -3.9590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2876 -4.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5249 -4.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4159 -3.3300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0697 -2.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8716 -2.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9607 -2.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6144 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5055 -0.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1592 -0.1847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9219 -0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0503 0.6331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7040 1.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2876 0.9476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1786 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6338 0.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8711 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.7622 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0341878 (Controlin V)
Mrv2104 01112309012D
125132 0 0 1 0 999 V2000
14.8324 -3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 -3.9590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2876 -4.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.4159 -3.3300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0697 -2.8267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8716 -2.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9607 -2.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6144 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5055 -0.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1592 -0.1847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9219 -0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0503 0.6331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7040 1.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2876 0.9476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1786 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6338 0.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8711 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7428 -0.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1980 -1.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0891 -0.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5443 -2.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7816 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6726 -1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9099 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8010 0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4547 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0383 0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2562 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3338 1.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6801 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 1.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4622 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.1518 -7.2930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8055 -6.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.5249 -9.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 -9.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3458 -9.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6920 -9.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5129 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -9.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -10.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9681 -11.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3577 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4667 -9.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2294 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3383 -11.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8130 -5.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7040 -4.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3577 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2488 -2.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
5 4 1 6 0 0 0
6 5 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
10 9 1 6 0 0 0
11 10 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
10 20 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 0 0 0 0
26 31 2 0 0 0 0
23 32 1 0 0 0 0
5 32 1 0 0 0 0
3 33 1 0 0 0 0
33 34 1 6 0 0 0
35 34 1 1 0 0 0
36 35 1 0 0 0 0
36 37 1 6 0 0 0
36 38 1 0 0 0 0
38 39 1 6 0 0 0
40 39 1 1 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
40 50 1 0 0 0 0
38 51 1 0 0 0 0
51 52 1 1 0 0 0
52 53 1 0 0 0 0
54 53 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
63 62 1 1 0 0 0
64 63 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
63 72 1 0 0 0 0
61 73 1 6 0 0 0
58 74 2 0 0 0 0
56 75 1 6 0 0 0
53 76 2 0 0 0 0
51 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
35 79 1 0 0 0 0
33 80 1 0 0 0 0
80 81 1 1 0 0 0
82 81 1 6 0 0 0
82 83 1 0 0 0 0
83 84 1 1 0 0 0
83 85 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 1 0 0 0
88 89 1 0 0 0 0
90 89 1 1 0 0 0
91 90 1 0 0 0 0
91 92 1 6 0 0 0
91 93 1 0 0 0 0
93 94 1 1 0 0 0
93 95 1 0 0 0 0
95 96 1 1 0 0 0
95 97 1 0 0 0 0
97 98 1 1 0 0 0
97 99 1 0 0 0 0
90 99 1 0 0 0 0
87100 1 0 0 0 0
101100 1 0 0 0 0
82101 1 0 0 0 0
101102 1 1 0 0 0
103102 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
114117 2 0 0 0 0
103118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
80122 1 0 0 0 0
123122 1 0 0 0 0
2123 1 0 0 0 0
123124 1 1 0 0 0
124125 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)C(\C)=C\C)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C80H136O45/c1-12-14-23-39(24-21-19-17-15-16-18-20-22-25-45(84)106-11)114-79-68(57(96)50(89)43(119-79)30-108-73-58(97)53(92)46(85)36(8)111-73)124-80-69(66(51(90)42(28-83)117-80)122-78-62(101)65(52(91)44(118-78)29-107-70(103)31(3)13-2)121-75-60(99)55(94)48(87)40(26-81)115-75)125-77-63(102)67(123-76-61(100)56(95)49(88)41(27-82)116-76)64(38(10)113-77)120-72(105)32(4)34(6)109-71(104)33(5)35(7)110-74-59(98)54(93)47(86)37(9)112-74/h13,32-44,46-69,73-83,85-102H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,73-,74-,75+,76+,77+,78+,79-,80+/m1/s1
> <INCHI_KEY>
PVGPOSYGCYSBPK-VNJSGVBCSA-N
> <FORMULA>
C80H136O45
> <MOLECULAR_WEIGHT>
1817.923
> <EXACT_MASS>
1816.835362279
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_ATOM_COUNT>
261
> <JCHEM_AVERAGE_POLARIZABILITY>
186.27435807093883
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2R,3R)-2-methyl-3-{[(2R,3R)-2-methyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}butanoyl]oxy}butanoyl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_LOGP>
-2.156356916666672
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.930170104803691
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555981533177466
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216371096097
> <JCHEM_POLAR_SURFACE_AREA>
677.7100000000004
> <JCHEM_REFRACTIVITY>
411.1201
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2R,3R)-2-methyl-3-{[(2R,3R)-2-methyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}butanoyl]oxy}butanoyl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0341878 (Controlin V)HEADER PROTEIN 11-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-JAN-23 0 HETATM 1 O UNK 0 27.687 -5.864 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 27.890 -7.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.670 -8.330 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 25.246 -7.742 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 25.043 -6.216 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 26.263 -5.277 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 27.760 -4.915 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 26.060 -3.750 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 27.280 -2.811 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 27.077 -1.284 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.297 -0.345 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 29.721 -0.932 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 28.094 1.182 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 29.314 2.121 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 26.670 1.769 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 26.467 3.295 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 25.450 0.829 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 24.026 1.417 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 23.823 2.943 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 25.653 -0.697 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 24.636 -3.163 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 24.433 -1.636 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 23.416 -4.102 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.992 -3.515 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 21.789 -1.989 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 20.365 -1.402 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 20.162 0.125 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.382 1.064 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.738 0.712 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.535 2.239 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 19.145 -2.341 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 23.619 -5.629 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 26.874 -9.856 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 25.653 -10.795 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 24.230 -10.208 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.009 -11.148 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 23.213 -12.674 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 21.586 -10.561 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 20.365 -11.500 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 18.942 -10.913 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.721 -11.852 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 17.925 -13.379 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.298 -11.265 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 15.077 -12.205 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 16.094 -9.739 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 14.670 -9.152 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 17.314 -8.799 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.111 -7.273 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 15.687 -6.686 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 18.738 -9.386 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 21.382 -9.034 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 19.958 -8.447 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 19.755 -6.920 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.331 -6.333 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.792 -6.376 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.128 -4.807 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 16.704 -4.220 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 16.501 -2.693 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.077 -2.106 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 13.857 -3.046 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.874 -0.580 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 13.450 0.008 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 13.247 1.534 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.823 2.121 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 10.603 1.182 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 11.620 3.648 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 10.196 4.235 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 12.840 4.587 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 12.637 6.114 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 14.264 4.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.484 4.939 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 14.467 2.473 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 16.094 0.360 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 17.721 -1.754 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 19.348 -3.867 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 20.975 -5.981 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 22.602 -8.095 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.399 -6.568 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 24.026 -8.682 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 28.297 -10.443 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 28.501 -11.970 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 29.924 -12.557 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 31.145 -11.617 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 30.941 -10.091 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 32.568 -12.205 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 33.789 -11.265 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 32.772 -13.731 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.195 -14.318 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 35.416 -13.379 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 36.839 -13.966 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 38.060 -13.027 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 37.856 -11.500 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 39.483 -13.614 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 40.704 -12.674 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 39.687 -15.140 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 41.110 -15.727 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 38.466 -16.080 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 38.670 -17.606 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 37.043 -15.492 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 31.551 -14.670 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 30.128 -14.083 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 28.907 -15.023 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 29.111 -16.549 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.890 -17.489 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 26.467 -16.902 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 25.246 -17.841 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 23.823 -17.254 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 22.602 -18.193 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 21.179 -17.606 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 19.958 -18.545 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 18.535 -17.958 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 17.314 -18.898 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 15.891 -18.311 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 13.247 -18.663 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 12.026 -19.602 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 14.874 -20.777 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 30.534 -17.136 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 30.738 -18.663 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 32.162 -19.250 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 32.365 -20.777 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 29.518 -9.504 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 29.314 -7.977 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 30.534 -7.038 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 30.331 -5.511 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 123 CONECT 3 2 4 33 CONECT 4 3 5 CONECT 5 4 6 32 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 21 CONECT 9 8 10 CONECT 10 9 11 20 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 10 CONECT 21 8 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 CONECT 31 26 CONECT 32 23 5 CONECT 33 3 34 80 CONECT 34 33 35 CONECT 35 34 36 79 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 51 CONECT 39 38 40 CONECT 40 39 41 50 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 50 CONECT 48 47 49 CONECT 49 48 CONECT 50 47 40 CONECT 51 38 52 77 CONECT 52 51 53 CONECT 53 52 54 76 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 75 CONECT 57 56 58 CONECT 58 57 59 74 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 73 CONECT 62 61 63 CONECT 63 62 64 72 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 63 CONECT 73 61 CONECT 74 58 CONECT 75 56 CONECT 76 53 CONECT 77 51 78 79 CONECT 78 77 CONECT 79 77 35 CONECT 80 33 81 122 CONECT 81 80 82 CONECT 82 81 83 101 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 100 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 99 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 96 97 CONECT 96 95 CONECT 97 95 98 99 CONECT 98 97 CONECT 99 97 90 CONECT 100 87 101 CONECT 101 100 82 102 CONECT 102 101 103 CONECT 103 102 104 118 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 117 CONECT 115 114 116 CONECT 116 115 CONECT 117 114 CONECT 118 103 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 CONECT 122 80 123 CONECT 123 122 2 124 CONECT 124 123 125 CONECT 125 124 MASTER 0 0 0 0 0 0 0 0 125 0 264 0 END SMILES for NP0341878 (Controlin V)CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)C(\C)=C\C)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0341878 (Controlin V)InChI=1S/C80H136O45/c1-12-14-23-39(24-21-19-17-15-16-18-20-22-25-45(84)106-11)114-79-68(57(96)50(89)43(119-79)30-108-73-58(97)53(92)46(85)36(8)111-73)124-80-69(66(51(90)42(28-83)117-80)122-78-62(101)65(52(91)44(118-78)29-107-70(103)31(3)13-2)121-75-60(99)55(94)48(87)40(26-81)115-75)125-77-63(102)67(123-76-61(100)56(95)49(88)41(27-82)116-76)64(38(10)113-77)120-72(105)32(4)34(6)109-71(104)33(5)35(7)110-74-59(98)54(93)47(86)37(9)112-74/h13,32-44,46-69,73-83,85-102H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,73-,74-,75+,76+,77+,78+,79-,80+/m1/s1 3D Structure for NP0341878 (Controlin V) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C80H136O45 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1817.9230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1816.83536 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2R,3R)-2-methyl-3-{[(2R,3R)-2-methyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}butanoyl]oxy}butanoyl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2R,3R)-2-methyl-3-{[(2R,3R)-2-methyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}butanoyl]oxy}butanoyl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC[C@@H](CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)C(\C)=C\C)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H136O45/c1-12-14-23-39(24-21-19-17-15-16-18-20-22-25-45(84)106-11)114-79-68(57(96)50(89)43(119-79)30-108-73-58(97)53(92)46(85)36(8)111-73)124-80-69(66(51(90)42(28-83)117-80)122-78-62(101)65(52(91)44(118-78)29-107-70(103)31(3)13-2)121-75-60(99)55(94)48(87)40(26-81)115-75)125-77-63(102)67(123-76-61(100)56(95)49(88)41(27-82)116-76)64(38(10)113-77)120-72(105)32(4)34(6)109-71(104)33(5)35(7)110-74-59(98)54(93)47(86)37(9)112-74/h13,32-44,46-69,73-83,85-102H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,46+,47+,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,73-,74-,75+,76+,77+,78+,79-,80+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PVGPOSYGCYSBPK-VNJSGVBCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
