Showing NP-Card for Fusacandin A (NP0022378)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:34:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022378 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fusacandin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fusacandin A is found in Fusarium sambucinum and Fusarium sambucinum AB 1910A-1314. Fusacandin A was first documented in 1995 (PMID: 7649856). Based on a literature review very few articles have been published on (2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022378 (Fusacandin A)
Mrv1652307042108073D
146149 0 0 0 0 999 V2000
-2.5860 11.3876 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 10.1027 -2.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8254 8.9488 -1.7252 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1559 7.6356 -2.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0815 6.4578 -1.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5094 6.4783 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 5.5078 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 4.3157 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 3.3557 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 2.1672 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.2742 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 2.0886 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.9660 -1.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0190 -2.0047 3.7644 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.1497 0.3931 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2032 0.5172 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.9246 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 1.9472 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
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71 14 1 0 0 0 0
36 18 1 0 0 0 0
67 58 1 0 0 0 0
31 24 1 0 0 0 0
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M END
3D MOL for NP0022378 (Fusacandin A)
RDKit 3D
146149 0 0 0 0 0 0 0 0999 V2000
-2.5860 11.3876 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 10.1027 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 8.9488 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 7.6356 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 6.4578 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 6.4783 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 5.5078 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 4.3157 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 3.3557 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 2.1672 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.2742 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 2.0886 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.9660 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 0.7238 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5033 -0.4611 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -0.7733 -0.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9447 -2.0903 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -2.9771 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0170 -3.8700 0.4958 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3109 -3.2039 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 -2.2414 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7528 -4.9053 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 -5.8537 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1846 -7.1601 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 -7.7271 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3177 -7.0591 0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -8.9149 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 -9.6200 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -10.8419 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -9.0999 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0532 -7.4091 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -8.3760 3.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7473 -2.3008 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5933 2.4740 2.8261 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022378 (Fusacandin A)
Mrv1652307042108073D
146149 0 0 0 0 999 V2000
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5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 1 0 0 0
16 91 1 1 0 0 0
18 92 1 1 0 0 0
19 93 1 6 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
21 96 1 0 0 0 0
23 97 1 6 0 0 0
26 98 1 0 0 0 0
27 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 0 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
33104 1 0 0 0 0
34105 1 1 0 0 0
35106 1 0 0 0 0
36107 1 6 0 0 0
40108 1 0 0 0 0
41109 1 0 0 0 0
42110 1 0 0 0 0
43111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 1 0 0 0
46115 1 0 0 0 0
47116 1 0 0 0 0
48117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 6 0 0 0
58132 1 6 0 0 0
60133 1 1 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 1 0 0 0
64138 1 0 0 0 0
65139 1 6 0 0 0
66140 1 0 0 0 0
67141 1 1 0 0 0
68142 1 0 0 0 0
69143 1 6 0 0 0
70144 1 0 0 0 0
71145 1 1 0 0 0
72146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022378
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=C1[H])C([H])([H])O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31-,34+,35+,36+,40-,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-/m0/s1
> <INCHI_KEY>
XRQGNAQBXJWDHO-QLSFIZDISA-N
> <FORMULA>
C51H74O21
> <MOLECULAR_WEIGHT>
1023.132
> <EXACT_MASS>
1022.472259403
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
109.32530614413307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
3.258284975999999
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.333881675100548
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.79376815784276
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517
> <JCHEM_POLAR_SURFACE_AREA>
341.51000000000005
> <JCHEM_REFRACTIVITY>
262.52590000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022378 (Fusacandin A)
RDKit 3D
146149 0 0 0 0 0 0 0 0999 V2000
-2.5860 11.3876 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 10.1027 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9807 0.7238 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5033 -0.4611 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -0.7733 -0.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9447 -2.0903 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -2.9771 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4804 -10.8419 2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -9.0999 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -7.8685 2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -7.4091 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -8.3760 3.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -5.2873 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1367 -5.8314 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 -3.7774 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6698 -3.3864 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1147 -1.7545 4.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3134 -2.5707 -4.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7797 0.2213 -0.7505 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2558 0.9727 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.0190 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9337 0.4540 1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8221 1.1684 2.8178 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3540 1.3898 3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 0.1515 3.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 2.4740 2.8261 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6326 3.4927 2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2157 2.6548 1.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7165 3.9614 1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 2.4105 0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7432 2.7238 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 1.2750 -1.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4033 0.7118 -2.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 1.8599 -0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4017 2.9950 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 11.1767 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 12.0814 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0824 7.3160 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8196 0.5407 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -0.5988 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 -2.3272 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -4.3890 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 -4.0096 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 -2.7789 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -2.2159 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -5.8797 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2167 -7.4105 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8736 -9.3099 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -11.7432 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -9.6339 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -7.4970 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -6.4985 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 -8.2632 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8821 -5.5560 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -5.2783 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 -3.6128 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -2.6755 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3163 -1.8076 4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5724 -0.9722 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3638 -0.0037 3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7278 -4.4742 -6.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1497 0.3931 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2032 0.5172 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.9246 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 1.9472 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 -0.0876 4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2733 2.5220 3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 3.6824 3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0810 1.9752 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0399 4.1892 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 3.1093 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2921 3.4976 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 2.1081 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 0.5367 -3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 2.0571 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 3.7400 -0.4701 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 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
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14 15 1 0
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16 17 1 0
17 18 1 0
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38 39 2 0
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40 41 2 0
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42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
16 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
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63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
56 69 1 0
69 70 1 0
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71 72 1 0
71 14 1 0
36 18 1 0
67 58 1 0
31 24 1 0
1 73 1 0
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1 75 1 0
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4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
7 85 1 0
8 86 1 0
9 87 1 0
13 88 1 0
13 89 1 0
14 90 1 1
16 91 1 1
18 92 1 1
19 93 1 6
20 94 1 0
20 95 1 0
21 96 1 0
23 97 1 6
26 98 1 0
27 99 1 0
29100 1 0
30101 1 0
32102 1 0
32103 1 0
33104 1 0
34105 1 1
35106 1 0
36107 1 6
40108 1 0
41109 1 0
42110 1 0
43111 1 0
44112 1 0
44113 1 0
45114 1 1
46115 1 0
47116 1 0
48117 1 0
49118 1 0
50119 1 0
51120 1 0
51121 1 0
52122 1 0
52123 1 0
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53125 1 0
54126 1 0
54127 1 0
55128 1 0
55129 1 0
55130 1 0
56131 1 6
58132 1 6
60133 1 1
61134 1 0
61135 1 0
62136 1 0
63137 1 1
64138 1 0
65139 1 6
66140 1 0
67141 1 1
68142 1 0
69143 1 6
70144 1 0
71145 1 1
72146 1 0
M END
PDB for NP0022378 (Fusacandin 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 -2.586 11.388 -1.709 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.858 10.103 -2.014 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.825 8.949 -1.725 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.156 7.636 -2.001 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.082 6.458 -1.718 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.509 6.478 -0.317 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.230 5.508 0.503 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.487 4.316 0.162 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.232 3.356 1.046 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.464 2.167 0.612 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.245 1.274 1.455 0.00 0.00 O+0 HETATM 12 O UNK 0 -1.020 2.089 -0.701 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.305 0.966 -1.116 0.00 0.00 C+0 HETATM 14 C UNK 0 0.981 0.724 -0.364 0.00 0.00 C+0 HETATM 15 O UNK 0 1.503 -0.461 -0.895 0.00 0.00 O+0 HETATM 16 C UNK 0 2.765 -0.773 -0.289 0.00 0.00 C+0 HETATM 17 O UNK 0 2.945 -2.090 -0.639 0.00 0.00 O+0 HETATM 18 C UNK 0 2.838 -2.977 0.417 0.00 0.00 C+0 HETATM 19 C UNK 0 4.017 -3.870 0.496 0.00 0.00 C+0 HETATM 20 C UNK 0 5.311 -3.204 0.920 0.00 0.00 C+0 HETATM 21 O UNK 0 5.652 -2.241 0.016 0.00 0.00 O+0 HETATM 22 O UNK 0 3.753 -4.905 1.446 0.00 0.00 O+0 HETATM 23 C UNK 0 2.987 -5.854 0.700 0.00 0.00 C+0 HETATM 24 C UNK 0 3.185 -7.160 1.288 0.00 0.00 C+0 HETATM 25 C UNK 0 4.462 -7.727 1.006 0.00 0.00 C+0 HETATM 26 O UNK 0 5.318 -7.059 0.159 0.00 0.00 O+0 HETATM 27 C UNK 0 4.887 -8.915 1.539 0.00 0.00 C+0 HETATM 28 C UNK 0 4.077 -9.620 2.387 0.00 0.00 C+0 HETATM 29 O UNK 0 4.480 -10.842 2.954 0.00 0.00 O+0 HETATM 30 C UNK 0 2.852 -9.100 2.672 0.00 0.00 C+0 HETATM 31 C UNK 0 2.394 -7.869 2.127 0.00 0.00 C+0 HETATM 32 C UNK 0 1.053 -7.409 2.514 0.00 0.00 C+0 HETATM 33 O UNK 0 0.541 -8.376 3.454 0.00 0.00 O+0 HETATM 34 C UNK 0 1.681 -5.287 0.467 0.00 0.00 C+0 HETATM 35 O UNK 0 1.137 -5.831 -0.784 0.00 0.00 O+0 HETATM 36 C UNK 0 1.566 -3.777 0.358 0.00 0.00 C+0 HETATM 37 O UNK 0 0.670 -3.386 1.411 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.585 -2.928 1.226 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.064 -2.791 0.074 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.447 -2.578 2.353 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.661 -2.144 2.217 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.612 -1.770 3.244 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.842 -1.376 2.983 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.883 -0.972 3.924 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.019 -2.005 3.764 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.115 -1.755 4.529 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.217 -2.455 2.396 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.595 -1.706 1.361 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.747 -2.301 0.041 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.113 -1.672 -1.038 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.228 -2.429 -2.345 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.286 -1.844 -3.365 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.313 -2.571 -4.662 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.650 -2.605 -5.349 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.494 -3.407 -6.658 0.00 0.00 C+0 HETATM 56 C UNK 0 3.780 0.221 -0.751 0.00 0.00 C+0 HETATM 57 O UNK 0 4.256 0.973 0.313 0.00 0.00 O+0 HETATM 58 C UNK 0 5.621 1.019 0.471 0.00 0.00 C+0 HETATM 59 O UNK 0 5.934 0.454 1.675 0.00 0.00 O+0 HETATM 60 C UNK 0 5.822 1.168 2.818 0.00 0.00 C+0 HETATM 61 C UNK 0 4.354 1.390 3.146 0.00 0.00 C+0 HETATM 62 O UNK 0 3.736 0.152 3.298 0.00 0.00 O+0 HETATM 63 C UNK 0 6.593 2.474 2.826 0.00 0.00 C+0 HETATM 64 O UNK 0 5.633 3.493 2.933 0.00 0.00 O+0 HETATM 65 C UNK 0 7.216 2.655 1.454 0.00 0.00 C+0 HETATM 66 O UNK 0 7.716 3.961 1.376 0.00 0.00 O+0 HETATM 67 C UNK 0 6.175 2.410 0.374 0.00 0.00 C+0 HETATM 68 O UNK 0 6.743 2.724 -0.835 0.00 0.00 O+0 HETATM 69 C UNK 0 3.017 1.275 -1.601 0.00 0.00 C+0 HETATM 70 O UNK 0 2.403 0.712 -2.685 0.00 0.00 O+0 HETATM 71 C UNK 0 1.984 1.860 -0.626 0.00 0.00 C+0 HETATM 72 O UNK 0 1.402 2.995 -1.116 0.00 0.00 O+0 HETATM 73 H UNK 0 -3.527 11.177 -1.126 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.950 12.081 -1.100 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.877 11.913 -2.655 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.991 10.045 -1.319 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.591 10.053 -3.072 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.178 9.074 -0.697 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.679 9.063 -2.454 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.273 7.535 -1.327 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.802 7.595 -3.051 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.007 6.661 -2.338 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.611 5.543 -2.057 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.082 7.316 0.110 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.571 5.555 1.560 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.107 4.156 -0.824 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.595 3.496 2.045 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.956 0.065 -0.944 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.061 1.025 -2.214 0.00 0.00 H+0 HETATM 90 H UNK 0 0.820 0.541 0.702 0.00 0.00 H+0 HETATM 91 H UNK 0 2.570 -0.599 0.784 0.00 0.00 H+0 HETATM 92 H UNK 0 2.804 -2.327 1.339 0.00 0.00 H+0 HETATM 93 H UNK 0 4.238 -4.389 -0.454 0.00 0.00 H+0 HETATM 94 H UNK 0 6.082 -4.010 0.855 0.00 0.00 H+0 HETATM 95 H UNK 0 5.268 -2.779 1.942 0.00 0.00 H+0 HETATM 96 H UNK 0 6.634 -2.216 -0.181 0.00 0.00 H+0 HETATM 97 H UNK 0 3.587 -5.880 -0.295 0.00 0.00 H+0 HETATM 98 H UNK 0 6.217 -7.410 -0.069 0.00 0.00 H+0 HETATM 99 H UNK 0 5.874 -9.310 1.291 0.00 0.00 H+0 HETATM 100 H UNK 0 4.300 -11.743 2.508 0.00 0.00 H+0 HETATM 101 H UNK 0 2.195 -9.634 3.338 0.00 0.00 H+0 HETATM 102 H UNK 0 0.287 -7.497 1.711 0.00 0.00 H+0 HETATM 103 H UNK 0 1.080 -6.498 3.105 0.00 0.00 H+0 HETATM 104 H UNK 0 1.032 -8.263 4.324 0.00 0.00 H+0 HETATM 105 H UNK 0 0.882 -5.556 1.163 0.00 0.00 H+0 HETATM 106 H UNK 0 1.551 -5.278 -1.519 0.00 0.00 H+0 HETATM 107 H UNK 0 1.054 -3.613 -0.633 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.075 -2.676 3.360 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.004 -2.055 1.167 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.316 -1.808 4.281 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.067 -1.367 1.892 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.572 -0.972 4.971 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.364 -0.004 3.721 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.498 -2.928 4.288 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.832 -1.373 3.959 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.047 -3.521 2.132 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.769 -0.677 1.565 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.540 -3.370 -0.080 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.334 -0.638 -1.009 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.277 -2.281 -2.714 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.063 -3.499 -2.186 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.248 -1.897 -2.955 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.546 -0.768 -3.551 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.937 -3.603 -4.471 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.571 -2.079 -5.352 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.431 -3.061 -4.708 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.008 -1.605 -5.658 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.214 -3.034 -7.410 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.456 -3.334 -7.019 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.728 -4.474 -6.434 0.00 0.00 H+0 HETATM 131 H UNK 0 4.538 -0.268 -1.358 0.00 0.00 H+0 HETATM 132 H UNK 0 6.150 0.393 -0.313 0.00 0.00 H+0 HETATM 133 H UNK 0 6.203 0.517 3.671 0.00 0.00 H+0 HETATM 134 H UNK 0 4.242 1.925 4.120 0.00 0.00 H+0 HETATM 135 H UNK 0 3.832 1.947 2.344 0.00 0.00 H+0 HETATM 136 H UNK 0 3.644 -0.088 4.251 0.00 0.00 H+0 HETATM 137 H UNK 0 7.273 2.522 3.657 0.00 0.00 H+0 HETATM 138 H UNK 0 5.464 3.682 3.887 0.00 0.00 H+0 HETATM 139 H UNK 0 8.081 1.975 1.396 0.00 0.00 H+0 HETATM 140 H UNK 0 8.040 4.189 2.296 0.00 0.00 H+0 HETATM 141 H UNK 0 5.321 3.109 0.596 0.00 0.00 H+0 HETATM 142 H UNK 0 6.292 3.498 -1.266 0.00 0.00 H+0 HETATM 143 H UNK 0 3.709 2.108 -1.847 0.00 0.00 H+0 HETATM 144 H UNK 0 3.102 0.537 -3.378 0.00 0.00 H+0 HETATM 145 H UNK 0 2.551 2.057 0.311 0.00 0.00 H+0 HETATM 146 H UNK 0 1.527 3.740 -0.470 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 82 83 CONECT 6 5 7 84 CONECT 7 6 8 85 CONECT 8 7 9 86 CONECT 9 8 10 87 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 88 89 CONECT 14 13 15 71 90 CONECT 15 14 16 CONECT 16 15 17 56 91 CONECT 17 16 18 CONECT 18 17 19 36 92 CONECT 19 18 20 22 93 CONECT 20 19 21 94 95 CONECT 21 20 96 CONECT 22 19 23 CONECT 23 22 24 34 97 CONECT 24 23 25 31 CONECT 25 24 26 27 CONECT 26 25 98 CONECT 27 25 28 99 CONECT 28 27 29 30 CONECT 29 28 100 CONECT 30 28 31 101 CONECT 31 30 32 24 CONECT 32 31 33 102 103 CONECT 33 32 104 CONECT 34 23 35 36 105 CONECT 35 34 106 CONECT 36 34 37 18 107 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 108 CONECT 41 40 42 109 CONECT 42 41 43 110 CONECT 43 42 44 111 CONECT 44 43 45 112 113 CONECT 45 44 46 47 114 CONECT 46 45 115 CONECT 47 45 48 116 CONECT 48 47 49 117 CONECT 49 48 50 118 CONECT 50 49 51 119 CONECT 51 50 52 120 121 CONECT 52 51 53 122 123 CONECT 53 52 54 124 125 CONECT 54 53 55 126 127 CONECT 55 54 128 129 130 CONECT 56 16 57 69 131 CONECT 57 56 58 CONECT 58 57 59 67 132 CONECT 59 58 60 CONECT 60 59 61 63 133 CONECT 61 60 62 134 135 CONECT 62 61 136 CONECT 63 60 64 65 137 CONECT 64 63 138 CONECT 65 63 66 67 139 CONECT 66 65 140 CONECT 67 65 68 58 141 CONECT 68 67 142 CONECT 69 56 70 71 143 CONECT 70 69 144 CONECT 71 69 72 14 145 CONECT 72 71 146 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 9 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 16 CONECT 92 18 CONECT 93 19 CONECT 94 20 CONECT 95 20 CONECT 96 21 CONECT 97 23 CONECT 98 26 CONECT 99 27 CONECT 100 29 CONECT 101 30 CONECT 102 32 CONECT 103 32 CONECT 104 33 CONECT 105 34 CONECT 106 35 CONECT 107 36 CONECT 108 40 CONECT 109 41 CONECT 110 42 CONECT 111 43 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 46 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 58 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 65 CONECT 140 66 CONECT 141 67 CONECT 142 68 CONECT 143 69 CONECT 144 70 CONECT 145 71 CONECT 146 72 MASTER 0 0 0 0 0 0 0 0 146 0 298 0 END SMILES for NP0022378 (Fusacandin A)[H]OC1=C([H])C(O[H])=C(C(=C1[H])C([H])([H])O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0022378 (Fusacandin A)InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31-,34+,35+,36+,40-,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-/m0/s1 3D Structure for NP0022378 (Fusacandin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H74O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1023.1320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1022.47226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/CCCCC)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C=C1CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31?,34-,35-,36-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRQGNAQBXJWDHO-QLSFIZDISA-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 | NPA007103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 7987678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9811925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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