Showing NP-Card for pannoside I (NP0341954)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-11-12 12:46:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-06-11 04:36:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0341954 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3444 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pannoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0341954 (pannoside I)
Mrv2104 02092312572D
96103 0 0 1 0 999 V2000
-2.4627 -7.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -7.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0 0 0 0
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26 25 1 0 0 0 0
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57 93 1 0 0 0 0
94 93 1 0 0 0 0
6 94 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 0 0 0 0
2 96 1 0 0 0 0
M END
3D SDF for NP0341954 (pannoside I)
Mrv2104 02092312572D
96103 0 0 1 0 999 V2000
-2.4627 -7.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -7.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -7.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 -9.0453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3891 -8.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -7.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -7.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9482 -8.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -7.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3514 -8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -7.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6632 -6.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5341 -8.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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94 93 1 0 0 0 0
6 94 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 0 0 0 0
2 96 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341954
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C64H96O29/c1-26(65)20-39(70)83-27(2)21-40(71)84-28(3)22-41(72)89-47-30(5)86-55(50(46(47)77)91-56-51(88-32(7)67)48(87-31(6)66)42(73)29(4)85-56)93-58(82)64-19-18-59(8,9)23-34(64)33-14-15-36-60(10)24-35(68)52(92-54-45(76)43(74)44(75)49(90-54)53(78)79)63(13,57(80)81)37(60)16-17-61(36,11)62(33,12)25-38(64)69/h14,26-30,34-38,42-52,54-56,65,68-69,73-77H,15-25H2,1-13H3,(H,78,79)(H,80,81)/t26-,27-,28-,29+,30-,34-,35-,36+,37+,38+,42+,43-,44-,45+,46+,47+,48-,49-,50+,51-,52-,54-,55-,56+,60+,61+,62+,63-,64+/m0/s1
> <INCHI_KEY>
FYKJQIGUUIOQGD-WBDNGJELSA-N
> <FORMULA>
C64H96O29
> <MOLECULAR_WEIGHT>
1329.443
> <EXACT_MASS>
1328.603727071
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
137.36014397263466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S,6S)-3-{[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
1.7998126416666687
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.154874147917517
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2422166148709137
> <JCHEM_PKA_STRONGEST_BASIC>
-3.627691299343448
> <JCHEM_POLAR_SURFACE_AREA>
440.39000000000004
> <JCHEM_REFRACTIVITY>
310.4752
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S,6S)-3-{[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0341954 (pannoside I)HEADER PROTEIN 09-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-FEB-23 0 HETATM 1 C UNK 0 -4.597 -14.844 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.057 -14.868 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.301 -13.348 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.602 -14.364 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.438 -15.372 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.729 -16.884 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.726 -16.380 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 1.017 -14.868 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 2.472 -14.364 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 3.637 -15.372 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.092 -14.868 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.256 -15.876 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.383 -13.356 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 6.838 -12.852 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.457 -13.356 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.621 -14.364 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.330 -15.876 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 12.077 -13.860 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 13.241 -14.868 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.696 -14.364 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.860 -15.372 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 17.315 -14.868 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 18.479 -15.876 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 19.934 -15.372 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.225 -13.860 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 19.061 -12.852 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 21.681 -13.356 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 18.188 -17.389 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 15.569 -16.884 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.950 -16.380 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 7.711 -15.372 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 4.219 -12.348 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 4.510 -10.836 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.763 -12.852 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 1.599 -11.844 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 1.890 -10.331 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.726 -9.323 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.729 -9.827 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.020 -11.340 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.144 -12.348 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.475 -11.844 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 1.017 -7.811 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.147 -6.803 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.602 -7.307 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.893 -8.819 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.766 -6.299 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 3.346 -9.827 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.637 -8.315 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.092 -7.811 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.472 -7.307 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 2.763 -5.795 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 1.890 -17.389 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 0.435 -17.893 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 1.909 -18.340 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 0.144 -19.405 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.311 -19.909 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.147 -20.917 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.602 -21.421 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.128 -21.869 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.438 -22.429 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.729 -23.942 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.184 -24.446 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 -3.639 -24.950 0.000 0.00 0.00 H+0 HETATM 65 C UNK 0 -2.475 -25.958 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.231 -27.479 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.793 -28.028 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -3.426 -28.450 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.935 -25.982 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.930 -26.462 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.221 -27.974 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.676 -28.478 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.841 -27.470 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.296 -27.974 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.460 -26.966 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.169 -25.454 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -10.915 -27.470 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -8.587 -29.487 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.042 -29.991 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -7.423 -30.495 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.714 -32.007 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.967 -29.991 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.803 -30.999 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.094 -25.454 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.550 -25.958 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -4.803 -23.942 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.348 -23.438 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.512 -22.429 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.057 -21.925 0.000 0.00 0.00 C+0 HETATM 90 H UNK 0 -2.766 -20.413 0.000 0.00 0.00 H+0 HETATM 91 C UNK 0 -4.221 -20.917 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.930 -19.405 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.475 -18.901 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.184 -17.389 0.000 0.00 0.00 C+0 HETATM 95 H UNK 0 -3.639 -17.893 0.000 0.00 0.00 H+0 HETATM 96 C UNK 0 -3.348 -16.380 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 96 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 54 94 CONECT 7 6 8 53 CONECT 8 7 9 CONECT 9 8 10 35 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 33 CONECT 14 13 15 CONECT 15 14 16 32 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 31 CONECT 21 20 22 CONECT 22 21 23 30 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 24 CONECT 30 22 CONECT 31 20 CONECT 32 15 CONECT 33 13 34 35 CONECT 34 33 CONECT 35 33 9 36 CONECT 36 35 37 CONECT 37 36 38 48 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 38 44 51 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 37 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 43 52 CONECT 52 51 CONECT 53 7 CONECT 54 6 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 59 93 CONECT 58 57 CONECT 59 57 60 61 89 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 CONECT 63 62 64 65 87 CONECT 64 63 CONECT 65 63 66 69 70 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 65 CONECT 70 65 71 84 CONECT 71 70 72 CONECT 72 71 73 82 CONECT 73 72 74 CONECT 74 73 75 78 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 74 79 80 CONECT 79 78 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 72 83 CONECT 83 82 CONECT 84 70 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 63 88 89 CONECT 88 87 CONECT 89 87 59 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 CONECT 93 92 57 94 CONECT 94 93 6 95 96 CONECT 95 94 CONECT 96 94 2 MASTER 0 0 0 0 0 0 0 0 96 0 206 0 END SMILES for NP0341954 (pannoside I)[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O INCHI for NP0341954 (pannoside I)InChI=1S/C64H96O29/c1-26(65)20-39(70)83-27(2)21-40(71)84-28(3)22-41(72)89-47-30(5)86-55(50(46(47)77)91-56-51(88-32(7)67)48(87-31(6)66)42(73)29(4)85-56)93-58(82)64-19-18-59(8,9)23-34(64)33-14-15-36-60(10)24-35(68)52(92-54-45(76)43(74)44(75)49(90-54)53(78)79)63(13,57(80)81)37(60)16-17-61(36,11)62(33,12)25-38(64)69/h14,26-30,34-38,42-52,54-56,65,68-69,73-77H,15-25H2,1-13H3,(H,78,79)(H,80,81)/t26-,27-,28-,29+,30-,34-,35-,36+,37+,38+,42+,43-,44-,45+,46+,47+,48-,49-,50+,51-,52-,54-,55-,56+,60+,61+,62+,63-,64+/m0/s1 3D Structure for NP0341954 (pannoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H96O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1329.4430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1328.60373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S,6S)-3-{[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5S,6S)-3-{[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-carboxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O)[C@@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H96O29/c1-26(65)20-39(70)83-27(2)21-40(71)84-28(3)22-41(72)89-47-30(5)86-55(50(46(47)77)91-56-51(88-32(7)67)48(87-31(6)66)42(73)29(4)85-56)93-58(82)64-19-18-59(8,9)23-34(64)33-14-15-36-60(10)24-35(68)52(92-54-45(76)43(74)44(75)49(90-54)53(78)79)63(13,57(80)81)37(60)16-17-61(36,11)62(33,12)25-38(64)69/h14,26-30,34-38,42-52,54-56,65,68-69,73-77H,15-25H2,1-13H3,(H,78,79)(H,80,81)/t26-,27-,28-,29+,30-,34-,35-,36+,37+,38+,42+,43-,44-,45+,46+,47+,48-,49-,50+,51-,52-,54-,55-,56+,60+,61+,62+,63-,64+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FYKJQIGUUIOQGD-WBDNGJELSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
