Showing NP-Card for Aspergilasine D (NP0016848)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:43:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016848 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aspergilasine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aspergilasine D is found in Aspergillus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016848 (Aspergilasine D)
Mrv1652307042107233D
104113 0 0 0 0 999 V2000
4.6313 -1.5215 -3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
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52103 1 0 0 0 0
52104 1 0 0 0 0
M END
3D MOL for NP0016848 (Aspergilasine D)
RDKit 3D
104113 0 0 0 0 0 0 0 0999 V2000
4.6313 -1.5215 -3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -1.5393 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
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52103 1 0
52104 1 0
M END
3D SDF for NP0016848 (Aspergilasine D)
Mrv1652307042107233D
104113 0 0 0 0 999 V2000
4.6313 -1.5215 -3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -1.5393 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -2.5185 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 -2.3043 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6808 -3.4031 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -4.2199 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -5.3505 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 -3.9862 -0.8822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6152 -4.5940 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4334 -3.9810 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0832 -4.2143 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -2.4635 0.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9757 -2.3136 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.0701 0.9034 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6001 -1.2237 1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 -0.6230 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 -1.0008 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 0.2273 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 0.2981 -2.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 0.9522 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 1.8009 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 0.9562 0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4959 0.6980 0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5364 0.2878 2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -0.8188 2.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7495 -1.6593 1.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0030 -0.5615 0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4811 -0.7017 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -0.5922 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -0.9462 -0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8691 -0.4685 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -0.9881 -2.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 0.9688 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 1.3400 -0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9249 2.2834 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3278 3.6228 -0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2277 4.4630 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 4.3384 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 0.0228 -0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6672 -0.4940 -1.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2901 0.6229 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -0.0767 1.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2350 0.6063 2.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0646 -0.1348 3.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 0.9915 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 0.6513 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8544 1.8315 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 1.8351 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 2.5289 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.6918 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4403 4.1683 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.4815 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4311 2.2301 1.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4631 1.8828 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 2.4994 3.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 -1.6586 -3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 -0.6257 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 -2.4445 -4.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -3.2924 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -2.1212 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -3.7068 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -5.9463 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -5.0442 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -6.0482 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -2.9596 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -4.4813 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -4.3952 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -5.6987 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -4.5077 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -4.3064 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 -2.2993 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -1.7266 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 0.0166 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 1.1366 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 2.3913 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 2.4651 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 1.5832 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -1.3127 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -2.2979 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.7065 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 1.6725 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 1.8909 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 2.5846 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 1.9278 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3336 3.5181 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 4.3198 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 5.5517 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 4.2097 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 5.4247 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 4.2583 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 3.9732 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 0.0480 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 -0.9130 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7049 1.4360 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 0.9708 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 0.2120 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 0.2768 4.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 0.8962 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 2.6848 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 2.0290 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 3.3656 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 4.5261 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 3.4533 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 4.1580 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
22 20 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 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
28 29 2 0 0 0 0
30 28 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
40 2 1 0 0 0 0
54 43 1 0 0 0 0
30 4 1 0 0 0 0
53 49 1 0 0 0 0
26 12 1 0 0 0 0
39 30 1 0 0 0 0
42 14 1 0 0 0 0
42 22 1 0 0 0 0
53 22 1 0 0 0 0
27 23 1 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 1 0 0 0
5 61 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
7 64 1 0 0 0 0
8 65 1 0 0 0 0
8 66 1 0 0 0 0
9 67 1 0 0 0 0
9 68 1 0 0 0 0
10 69 1 1 0 0 0
11 70 1 0 0 0 0
12 71 1 6 0 0 0
15 72 1 0 0 0 0
19 73 1 0 0 0 0
21 74 1 0 0 0 0
21 75 1 0 0 0 0
21 76 1 0 0 0 0
23 77 1 1 0 0 0
25 78 1 1 0 0 0
26 79 1 1 0 0 0
27 80 1 6 0 0 0
33 81 1 0 0 0 0
34 82 1 6 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 6 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
44 97 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
48100 1 0 0 0 0
50101 1 0 0 0 0
50102 1 0 0 0 0
52103 1 0 0 0 0
52104 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016848
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C([H])([H])[H])[C@]23[C@@]4([H])O[C@]5([H])[C@]6([H])[C@]4([H])C(=O)[C@@]47C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4([H])[C@@]([H])(C(=C([H])[C@]7([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]6([H])O[C@](O[H])(C1=O)[C@]25[C@@]1(O[H])C(=O)[C@]32C(=C(C1=O)C([H])([H])[H])C([H])([H])OC2([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H49NO12/c1-15(2)10-23-27-18(5)17(4)12-21-11-16(3)8-9-24(44)29-25-26(31(47)38(21,27)36(50)43-23)33-39-20(7)28(45)32(48)42(52,55-29)41(39,34(25)54-33)40(51)30(46)19(6)22-13-53-14-37(22,39)35(40)49/h11-12,15,18,21,23-27,29,33-34,44-45,51-52H,8-10,13-14H2,1-7H3,(H,43,50)/b16-11-/t18-,21+,23+,24-,25-,26-,27+,29-,33+,34-,37+,38+,39-,40+,41+,42-/m1/s1
> <INCHI_KEY>
XHMIZGNHPDEJPO-WZGZLRHPSA-N
> <FORMULA>
C42H49NO12
> <MOLECULAR_WEIGHT>
759.849
> <EXACT_MASS>
759.325476022
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
76.02340915840853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4R,5R,6S,13R,14R,18S,20S,21R,24Z,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.1^{6,13}.0^{2,14}.0^{4,36}.0^{5,14}.0^{5,18}.0^{9,13}.0^{26,34}.0^{30,34}]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
2.0220971993333325
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.913727854800815
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.78788288439721
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8417932909057386
> <JCHEM_POLAR_SURFACE_AREA>
205.98999999999995
> <JCHEM_REFRACTIVITY>
195.43630000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5R,6S,13R,14R,18S,20S,21R,24Z,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.1^{6,13}.0^{2,14}.0^{4,36}.0^{5,14}.0^{5,18}.0^{9,13}.0^{26,34}.0^{30,34}]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016848 (Aspergilasine D)
RDKit 3D
104113 0 0 0 0 0 0 0 0999 V2000
4.6313 -1.5215 -3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -1.5393 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -2.5185 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 -2.3043 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6808 -3.4031 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -4.2199 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -5.3505 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 -3.9862 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 -4.5940 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -3.9810 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0832 -4.2143 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -2.4635 0.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9757 -2.3136 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.0701 0.9034 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6001 -1.2237 1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 -0.6230 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 -1.0008 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 0.2273 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 0.2981 -2.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 0.9522 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 1.8009 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 0.9562 0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4959 0.6980 0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5364 0.2878 2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -0.8188 2.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7495 -1.6593 1.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0030 -0.5615 0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4811 -0.7017 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -0.5922 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -0.9462 -0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8691 -0.4685 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -0.9881 -2.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 0.9688 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 1.3400 -0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9249 2.2834 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 3.6228 -0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2277 4.4630 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 4.3384 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 0.0228 -0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6672 -0.4940 -1.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2901 0.6229 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -0.0767 1.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2350 0.6063 2.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0646 -0.1348 3.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 0.9915 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 0.6513 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8544 1.8315 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 1.8351 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 2.5289 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 3.6918 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 4.1683 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.4815 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 2.2301 1.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4631 1.8828 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 2.4994 3.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 -1.6586 -3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 -0.6257 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 -2.4445 -4.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -3.2924 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -2.1212 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -3.7068 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -5.9463 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -5.0442 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -6.0482 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -2.9596 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -4.4813 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -4.3952 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -5.6987 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -4.5077 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -4.3064 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 -2.2993 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -1.7266 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 0.0166 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 1.1366 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 2.3913 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 2.4651 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 1.5832 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -1.3127 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -2.2979 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.7065 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 1.6725 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 1.8909 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 2.5846 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 1.9278 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3336 3.5181 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 4.3198 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 5.5517 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 4.2097 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 5.4247 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 4.2583 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 3.9732 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 0.0480 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 -0.9130 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7049 1.4360 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 0.9708 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 0.2120 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 0.2768 4.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 0.8962 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 2.6848 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 2.0290 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 3.3656 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 4.5261 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 3.4533 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 4.1580 1.9354 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
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
14 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 2 0
20 21 1 0
22 20 1 6
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
30 28 1 1
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 1 0
40 41 1 0
25 42 1 0
42 43 1 1
43 44 1 1
43 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
53 52 1 1
53 54 1 0
54 55 2 0
40 2 1 0
54 43 1 0
30 4 1 0
53 49 1 0
26 12 1 0
39 30 1 0
42 14 1 0
42 22 1 0
53 22 1 0
27 23 1 0
1 56 1 0
1 57 1 0
1 58 1 0
3 59 1 0
4 60 1 1
5 61 1 0
7 62 1 0
7 63 1 0
7 64 1 0
8 65 1 0
8 66 1 0
9 67 1 0
9 68 1 0
10 69 1 1
11 70 1 0
12 71 1 6
15 72 1 0
19 73 1 0
21 74 1 0
21 75 1 0
21 76 1 0
23 77 1 1
25 78 1 1
26 79 1 1
27 80 1 6
33 81 1 0
34 82 1 6
35 83 1 0
35 84 1 0
36 85 1 6
37 86 1 0
37 87 1 0
37 88 1 0
38 89 1 0
38 90 1 0
38 91 1 0
39 92 1 1
40 93 1 1
41 94 1 0
41 95 1 0
41 96 1 0
44 97 1 0
48 98 1 0
48 99 1 0
48100 1 0
50101 1 0
50102 1 0
52103 1 0
52104 1 0
M END
PDB for NP0016848 (Aspergilasine D)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 4.631 -1.522 -3.747 0.00 0.00 C+0 HETATM 2 C UNK 0 4.186 -1.539 -2.333 0.00 0.00 C+0 HETATM 3 C UNK 0 3.354 -2.519 -1.875 0.00 0.00 C+0 HETATM 4 C UNK 0 3.057 -2.304 -0.425 0.00 0.00 C+0 HETATM 5 C UNK 0 2.681 -3.403 0.375 0.00 0.00 C+0 HETATM 6 C UNK 0 1.647 -4.220 0.227 0.00 0.00 C+0 HETATM 7 C UNK 0 1.431 -5.351 1.202 0.00 0.00 C+0 HETATM 8 C UNK 0 0.740 -3.986 -0.882 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.615 -4.594 -0.613 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.433 -3.981 0.457 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.083 -4.214 1.756 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.692 -2.463 0.260 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.976 -2.314 0.779 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.487 -1.070 0.903 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.600 -1.224 1.784 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.090 -0.623 -0.380 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.246 -1.001 -0.663 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.338 0.227 -1.265 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.632 0.298 -2.635 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.344 0.952 -0.730 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.625 1.801 -1.732 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.959 0.956 0.683 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.496 0.698 0.931 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.536 0.288 2.290 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.407 -0.819 2.128 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.750 -1.659 1.086 0.00 0.00 C+0 HETATM 27 C UNK 0 0.003 -0.562 0.314 0.00 0.00 C+0 HETATM 28 C UNK 0 1.481 -0.702 0.656 0.00 0.00 C+0 HETATM 29 O UNK 0 1.738 -0.592 1.842 0.00 0.00 O+0 HETATM 30 C UNK 0 2.449 -0.946 -0.387 0.00 0.00 C+0 HETATM 31 C UNK 0 1.869 -0.469 -1.668 0.00 0.00 C+0 HETATM 32 O UNK 0 1.425 -0.988 -2.693 0.00 0.00 O+0 HETATM 33 N UNK 0 1.903 0.969 -1.519 0.00 0.00 N+0 HETATM 34 C UNK 0 3.095 1.340 -0.795 0.00 0.00 C+0 HETATM 35 C UNK 0 2.925 2.283 0.338 0.00 0.00 C+0 HETATM 36 C UNK 0 2.328 3.623 -0.118 0.00 0.00 C+0 HETATM 37 C UNK 0 2.228 4.463 1.137 0.00 0.00 C+0 HETATM 38 C UNK 0 3.277 4.338 -1.052 0.00 0.00 C+0 HETATM 39 C UNK 0 3.655 0.023 -0.414 0.00 0.00 C+0 HETATM 40 C UNK 0 4.667 -0.494 -1.406 0.00 0.00 C+0 HETATM 41 C UNK 0 5.290 0.623 -2.207 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.615 -0.077 1.537 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.235 0.606 2.747 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.065 -0.135 3.901 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.654 0.992 2.519 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.594 0.651 3.261 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.854 1.831 1.311 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.175 1.835 0.678 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.817 2.529 0.890 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.725 3.692 -0.005 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.440 4.168 0.047 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.724 3.482 1.013 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.431 2.230 1.304 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.463 1.883 2.758 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.978 2.499 3.679 0.00 0.00 O+0 HETATM 56 H UNK 0 5.750 -1.659 -3.812 0.00 0.00 H+0 HETATM 57 H UNK 0 4.293 -0.626 -4.302 0.00 0.00 H+0 HETATM 58 H UNK 0 4.221 -2.445 -4.249 0.00 0.00 H+0 HETATM 59 H UNK 0 3.002 -3.292 -2.496 0.00 0.00 H+0 HETATM 60 H UNK 0 4.142 -2.121 -0.019 0.00 0.00 H+0 HETATM 61 H UNK 0 3.277 -3.707 1.296 0.00 0.00 H+0 HETATM 62 H UNK 0 2.407 -5.946 1.095 0.00 0.00 H+0 HETATM 63 H UNK 0 1.391 -5.044 2.238 0.00 0.00 H+0 HETATM 64 H UNK 0 0.663 -6.048 0.940 0.00 0.00 H+0 HETATM 65 H UNK 0 0.507 -2.960 -1.117 0.00 0.00 H+0 HETATM 66 H UNK 0 1.081 -4.481 -1.838 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.199 -4.395 -1.582 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.591 -5.699 -0.582 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.452 -4.508 0.356 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.853 -4.306 2.369 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.682 -2.299 -0.810 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.313 -1.727 2.584 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.563 0.017 -2.915 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.129 1.137 -2.505 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.354 2.391 -2.361 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.883 2.465 -1.332 0.00 0.00 H+0 HETATM 77 H UNK 0 0.131 1.583 0.775 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.638 -1.313 3.064 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.001 -2.298 1.627 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.200 -0.707 -0.740 0.00 0.00 H+0 HETATM 81 H UNK 0 1.221 1.673 -1.869 0.00 0.00 H+0 HETATM 82 H UNK 0 3.765 1.891 -1.529 0.00 0.00 H+0 HETATM 83 H UNK 0 3.983 2.585 0.642 0.00 0.00 H+0 HETATM 84 H UNK 0 2.406 1.928 1.216 0.00 0.00 H+0 HETATM 85 H UNK 0 1.334 3.518 -0.547 0.00 0.00 H+0 HETATM 86 H UNK 0 1.315 4.320 1.712 0.00 0.00 H+0 HETATM 87 H UNK 0 2.394 5.552 0.902 0.00 0.00 H+0 HETATM 88 H UNK 0 3.088 4.210 1.826 0.00 0.00 H+0 HETATM 89 H UNK 0 3.304 5.425 -0.818 0.00 0.00 H+0 HETATM 90 H UNK 0 2.856 4.258 -2.076 0.00 0.00 H+0 HETATM 91 H UNK 0 4.316 3.973 -0.976 0.00 0.00 H+0 HETATM 92 H UNK 0 4.060 0.048 0.622 0.00 0.00 H+0 HETATM 93 H UNK 0 5.524 -0.913 -0.795 0.00 0.00 H+0 HETATM 94 H UNK 0 5.705 1.436 -1.587 0.00 0.00 H+0 HETATM 95 H UNK 0 4.653 0.971 -3.056 0.00 0.00 H+0 HETATM 96 H UNK 0 6.205 0.212 -2.743 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.552 0.277 4.632 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.729 0.896 0.831 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.765 2.685 1.128 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.134 2.029 -0.414 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.066 3.366 -1.009 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.394 4.526 0.300 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.678 3.453 0.741 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.798 4.158 1.935 0.00 0.00 H+0 CONECT 1 2 56 57 58 CONECT 2 1 3 40 CONECT 3 2 4 59 CONECT 4 3 5 30 60 CONECT 5 4 6 61 CONECT 6 5 7 8 CONECT 7 6 62 63 64 CONECT 8 6 9 65 66 CONECT 9 8 10 67 68 CONECT 10 9 11 12 69 CONECT 11 10 70 CONECT 12 10 13 26 71 CONECT 13 12 14 CONECT 14 13 15 16 42 CONECT 15 14 72 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 73 CONECT 20 18 21 22 CONECT 21 20 74 75 76 CONECT 22 20 23 42 53 CONECT 23 22 24 27 77 CONECT 24 23 25 CONECT 25 24 26 42 78 CONECT 26 25 27 12 79 CONECT 27 26 28 23 80 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 4 39 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 81 CONECT 34 33 35 39 82 CONECT 35 34 36 83 84 CONECT 36 35 37 38 85 CONECT 37 36 86 87 88 CONECT 38 36 89 90 91 CONECT 39 34 40 30 92 CONECT 40 39 41 2 93 CONECT 41 40 94 95 96 CONECT 42 25 43 14 22 CONECT 43 42 44 45 54 CONECT 44 43 97 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 98 99 100 CONECT 49 47 50 53 CONECT 50 49 51 101 102 CONECT 51 50 52 CONECT 52 51 53 103 104 CONECT 53 52 54 49 22 CONECT 54 53 55 43 CONECT 55 54 CONECT 56 1 CONECT 57 1 CONECT 58 1 CONECT 59 3 CONECT 60 4 CONECT 61 5 CONECT 62 7 CONECT 63 7 CONECT 64 7 CONECT 65 8 CONECT 66 8 CONECT 67 9 CONECT 68 9 CONECT 69 10 CONECT 70 11 CONECT 71 12 CONECT 72 15 CONECT 73 19 CONECT 74 21 CONECT 75 21 CONECT 76 21 CONECT 77 23 CONECT 78 25 CONECT 79 26 CONECT 80 27 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 36 CONECT 86 37 CONECT 87 37 CONECT 88 37 CONECT 89 38 CONECT 90 38 CONECT 91 38 CONECT 92 39 CONECT 93 40 CONECT 94 41 CONECT 95 41 CONECT 96 41 CONECT 97 44 CONECT 98 48 CONECT 99 48 CONECT 100 48 CONECT 101 50 CONECT 102 50 CONECT 103 52 CONECT 104 52 MASTER 0 0 0 0 0 0 0 0 104 0 226 0 END SMILES for NP0016848 (Aspergilasine D)[H]OC1=C(C([H])([H])[H])[C@]23[C@@]4([H])O[C@]5([H])[C@]6([H])[C@]4([H])C(=O)[C@@]47C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]4([H])[C@@]([H])(C(=C([H])[C@]7([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]6([H])O[C@](O[H])(C1=O)[C@]25[C@@]1(O[H])C(=O)[C@]32C(=C(C1=O)C([H])([H])[H])C([H])([H])OC2([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016848 (Aspergilasine D)InChI=1S/C42H49NO12/c1-15(2)10-23-27-18(5)17(4)12-21-11-16(3)8-9-24(44)29-25-26(31(47)38(21,27)36(50)43-23)33-39-20(7)28(45)32(48)42(52,55-29)41(39,34(25)54-33)40(51)30(46)19(6)22-13-53-14-37(22,39)35(40)49/h11-12,15,18,21,23-27,29,33-34,44-45,51-52H,8-10,13-14H2,1-7H3,(H,43,50)/b16-11-/t18-,21+,23+,24-,25-,26-,27+,29-,33+,34-,37+,38+,39-,40+,41+,42-/m1/s1 3D Structure for NP0016848 (Aspergilasine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H49NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 759.8490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 759.32548 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4R,5R,6S,13R,14R,18S,20S,21R,24Z,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.1^{6,13}.0^{2,14}.0^{4,36}.0^{5,14}.0^{5,18}.0^{9,13}.0^{26,34}.0^{30,34}]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4R,5R,6S,13R,14R,18S,20S,21R,24Z,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.1^{6,13}.0^{2,14}.0^{4,36}.0^{5,14}.0^{5,18}.0^{9,13}.0^{26,34}.0^{30,34}]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/CC[C@@H](O)[C@H]1O[C@]2(O)C(=O)C(O)=C(C)[C@]45[C@H]6O[C@H]([C@@H]1[C@@H]6C3=O)[C@]24[C@@]1(O)C(=O)[C@@]52COCC2=C(C)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H49NO12/c1-15(2)10-23-27-18(5)17(4)12-21-11-16(3)8-9-24(44)29-25-26(31(47)38(21,27)36(50)43-23)33-39-20(7)28(45)32(48)42(52,55-29)41(39,34(25)54-33)40(51)30(46)19(6)22-13-53-14-37(22,39)35(40)49/h11-12,15,18,21,23-27,29,33-34,44-45,51-52H,8-10,13-14H2,1-7H3,(H,43,50)/b16-11-/t18-,21+,23+,24-,25-,26-,27+,29-,33+,34-,37+,38+,39-,40+,41+,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XHMIZGNHPDEJPO-WZGZLRHPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
