Showing NP-Card for 1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane (NP0137920)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-31 16:39:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:21:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0137920 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane)
NP0137920
Mrv2104 05272322533D
48 51 0 0 0 0 999 V2000
1.2848 3.0870 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 2.7716 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 3.6752 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 3.0377 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.7064 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 1.4854 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 0.1135 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3379 -0.2091 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -0.1815 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 0.0476 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -0.4680 0.7249 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9208 -0.9018 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 0.7676 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -0.9818 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2235 -2.3605 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -1.0277 -1.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5964 0.3200 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -1.8215 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7797 -1.6519 0.7729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5579 -1.9784 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6148 -1.4295 2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -0.6994 1.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0939 0.7245 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.9555 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 2.9116 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 2.4639 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 4.1344 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 4.7558 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 0.0903 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 -1.3016 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -1.1642 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 -0.1061 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -1.7779 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 1.6240 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 0.5815 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 1.0565 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -3.2040 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -2.4257 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -2.5256 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.5667 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 0.1559 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 0.8904 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 0.9292 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 -1.5709 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 -2.8880 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -2.3735 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 -0.6626 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -3.0076 1.3095 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
6 2 1 0 0 0 0
22 14 1 0 0 0 0
23 5 1 0 0 0 0
22 20 1 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
3 28 1 0 0 0 0
7 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
M END
3D SDF for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane)
NP0137920
Mrv2104 05272322533D
48 51 0 0 0 0 999 V2000
1.2848 3.0870 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 2.7716 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 3.6752 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 3.0377 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.7064 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 1.4854 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 0.1135 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3379 -0.2091 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -0.1815 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 0.0476 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -0.4680 0.7249 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9208 -0.9018 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 0.7676 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -0.9818 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2235 -2.3605 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -1.0277 -1.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5964 0.3200 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -1.8215 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7797 -1.6519 0.7729 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5579 -1.9784 1.5272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6148 -1.4295 2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -0.6994 1.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0939 0.7245 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.9555 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 2.9116 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 2.4639 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 4.1344 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 4.7558 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 0.0903 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 -1.3016 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -1.1642 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 -0.1061 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -1.7779 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 1.6240 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 0.5815 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 1.0565 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -3.2040 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -2.4257 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 -2.5256 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.5667 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 0.1559 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 0.8904 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 0.9292 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 -1.5709 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 -2.8880 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -2.3735 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 -0.6626 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -3.0076 1.3095 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
6 2 1 0 0 0 0
22 14 1 0 0 0 0
23 5 1 0 0 0 0
22 20 1 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
3 28 1 0 0 0 0
7 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0137920
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=C(C2=C(O1)C(=O)[C@@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16-,18+,19+/s2
> <INCHI_KEY>
WNPQEVZAOIQRLM-INOJRSASNA-N
> <FORMULA>
C19H24O5
> <MOLECULAR_WEIGHT>
332.396
> <EXACT_MASS>
332.162373873
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.97380646187383
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate
> <JCHEM_LOGP>
3.6463944909999997
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9457900245156803
> <JCHEM_POLAR_SURFACE_AREA>
69.03999999999999
> <JCHEM_REFRACTIVITY>
86.27119999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0137920 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 1.285 3.087 -1.355 0.00 0.00 C+0 HETATM 2 C UNK 0 0.199 2.772 -0.395 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.573 3.675 0.310 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.476 3.038 1.099 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.281 1.706 0.915 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.271 1.485 0.005 0.00 0.00 C+0 HETATM 7 C UNK 0 0.165 0.114 -0.393 0.00 0.00 C+0 HETATM 8 O UNK 0 1.338 -0.209 0.387 0.00 0.00 O+0 HETATM 9 C UNK 0 2.535 -0.182 -0.259 0.00 0.00 C+0 HETATM 10 O UNK 0 2.686 0.048 -1.450 0.00 0.00 O+0 HETATM 11 C UNK 0 3.654 -0.468 0.725 0.00 0.00 C+0 HETATM 12 C UNK 0 4.921 -0.902 -0.007 0.00 0.00 C+0 HETATM 13 C UNK 0 3.913 0.768 1.579 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.945 -0.982 -0.106 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.224 -2.361 -0.135 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.125 -1.028 -1.205 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.596 0.320 -1.768 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.402 -1.821 -0.729 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.780 -1.652 0.773 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.558 -1.978 1.527 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.615 -1.430 2.413 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.659 -0.699 1.226 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.094 0.725 1.575 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.026 0.956 2.337 0.00 0.00 O+0 HETATM 25 H UNK 0 2.262 2.912 -0.895 0.00 0.00 H+0 HETATM 26 H UNK 0 1.204 2.464 -2.251 0.00 0.00 H+0 HETATM 27 H UNK 0 1.241 4.134 -1.671 0.00 0.00 H+0 HETATM 28 H UNK 0 -0.602 4.756 0.355 0.00 0.00 H+0 HETATM 29 H UNK 0 0.387 0.090 -1.467 0.00 0.00 H+0 HETATM 30 H UNK 0 3.335 -1.302 1.363 0.00 0.00 H+0 HETATM 31 H UNK 0 5.711 -1.164 0.704 0.00 0.00 H+0 HETATM 32 H UNK 0 5.301 -0.106 -0.658 0.00 0.00 H+0 HETATM 33 H UNK 0 4.726 -1.778 -0.636 0.00 0.00 H+0 HETATM 34 H UNK 0 4.204 1.624 0.960 0.00 0.00 H+0 HETATM 35 H UNK 0 4.713 0.582 2.304 0.00 0.00 H+0 HETATM 36 H UNK 0 3.015 1.056 2.136 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.912 -3.204 -0.233 0.00 0.00 H+0 HETATM 38 H UNK 0 0.448 -2.426 -0.999 0.00 0.00 H+0 HETATM 39 H UNK 0 0.369 -2.526 0.772 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.724 -1.567 -2.076 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.314 0.156 -2.581 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.773 0.890 -2.205 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.106 0.929 -1.018 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.272 -1.571 -1.349 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.209 -2.888 -0.910 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.567 -2.373 1.019 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.204 -0.663 0.958 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.302 -3.008 1.310 0.00 0.00 H+0 CONECT 1 2 25 26 27 CONECT 2 1 3 6 CONECT 3 2 4 28 CONECT 4 3 5 CONECT 5 4 6 23 CONECT 6 5 7 2 CONECT 7 6 8 14 29 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 30 CONECT 12 11 31 32 33 CONECT 13 11 34 35 36 CONECT 14 7 15 16 22 CONECT 15 14 37 38 39 CONECT 16 14 17 18 40 CONECT 17 16 41 42 43 CONECT 18 16 19 44 45 CONECT 19 18 20 46 47 CONECT 20 19 21 22 48 CONECT 21 20 22 CONECT 22 21 23 14 20 CONECT 23 22 24 5 CONECT 24 23 CONECT 25 1 CONECT 26 1 CONECT 27 1 CONECT 28 3 CONECT 29 7 CONECT 30 11 CONECT 31 12 CONECT 32 12 CONECT 33 12 CONECT 34 13 CONECT 35 13 CONECT 36 13 CONECT 37 15 CONECT 38 15 CONECT 39 15 CONECT 40 16 CONECT 41 17 CONECT 42 17 CONECT 43 17 CONECT 44 18 CONECT 45 18 CONECT 46 19 CONECT 47 19 CONECT 48 20 MASTER 0 0 0 0 0 0 0 0 48 0 102 0 END SMILES for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane)[H]C1=C(C2=C(O1)C(=O)[C@@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane)InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16-,18+,19+/s2 3D Structure for NP0137920 (1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C19H24O5 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 332.3960 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 332.16237 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 59742-11-9 | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1=C(C2=C(O1)C(=O)[C@@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16-,18+,19+/s2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WNPQEVZAOIQRLM-INOJRSASNA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||