NP-MRD: Showing NP-Card for munronoid E (NP0041051)

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Record Information

Version

2.0

Created at

2021-06-20 23:03:55 UTC

Updated at

2021-06-30 00:15:20 UTC

NP-MRD ID

NP0041051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

munronoid E

Provided By

JEOL Database JEOL Logo

Description

munronoid E is found in Munronia unifoliolata Oliv. munronoid E was first documented in 2012 (Ge, Y.-H., et al.). Based on a literature review very few articles have been published on Munronoid E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101033D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  1
 20 11  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 37 32  1  0
 38 22  1  0
 12 14  1  0
 22 23  1  0
 12 15  1  0
 38  5  1  0
 22 20  1  0
 11  6  1  0
  6  5  1  0
 23 24  1  0
  6  7  1  0
 38 27  1  0
  5  4  1  0
 27 28  2  0
 25 24  1  0
 25 27  1  0
  7  8  1  0
 19 18  2  0
  8  9  1  0
 11 12  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 31 29  1  0
 20 21  1  1
 31 25  1  0
 35 36  2  0
 18 16  1  0
 38 39  1  1
 31 32  1  0
 29 30  2  0
 11 48  1  6
 19 56  1  0
 18 55  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 31 69  1  1
 32 70  1  6
 26 65  1  0
 26 66  1  0
 26 67  1  0
 33 71  1  0
 33 72  1  0
 37 73  1  0
 37 74  1  0
 22 60  1  6
  6 44  1  1
  5 43  1  1
 28 68  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END


  Mrv1652306212101033D          

 77 81  0  0  0  0            999 V2000
   -2.8653   -0.6467   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.5305   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    1.3117   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.5910   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.6770    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3522    2.8017   -0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3585    3.2836   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    4.1625   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    4.5390   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    4.6062   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.3157   -1.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3997    3.3852   -2.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4618    4.8297   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    3.4160   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    3.0941   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.8894   -3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6399   -4.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.9498   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.9132   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.6954   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7714    2.7924    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.6328    0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2516   -0.1441    1.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5826   -0.9169    2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1373   -1.3315    2.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0527   -2.3767    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.0822    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.1125    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.2860    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -1.6840    3.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.8288    3.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5737   -3.3248    3.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374   -3.6857    5.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7551   -4.9065    5.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -5.0254    5.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -5.9292    5.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -3.8639    4.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0093    1.1035    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2645    2.1672    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.5380   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.6933   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.5683   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.0625    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    3.6338   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    5.0868   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.6397   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    5.1756   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.4637   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    5.4971   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    4.9307   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    5.2214   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.4050   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    3.9473   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    3.9167   -4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.2804   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.2248   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    3.3155   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3951    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    3.5563    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1337   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.8864    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.5174    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.7934    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.2887    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.7082    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.0077    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -3.2615    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.6102    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.2702    4.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -3.9144    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9344    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -3.8609    4.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -3.1471    4.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -4.2050    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.8597    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.3572    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    3.1386    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0  0  0  0
 25 26  1  6  0  0  0
 32 33  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 12 13  1  1  0  0  0
 20 11  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 32  1  0  0  0  0
 38 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 23  1  0  0  0  0
 12 15  1  0  0  0  0
 38  5  1  0  0  0  0
 22 20  1  0  0  0  0
 11  6  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 38 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  2  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 31 29  1  0  0  0  0
 20 21  1  1  0  0  0
 31 25  1  0  0  0  0
 35 36  2  0  0  0  0
 18 16  1  0  0  0  0
 38 39  1  1  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
 11 48  1  6  0  0  0
 19 56  1  0  0  0  0
 18 55  1  0  0  0  0
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 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
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 31 69  1  1  0  0  0
 32 70  1  6  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 22 60  1  6  0  0  0
  6 44  1  1  0  0  0
  5 43  1  1  0  0  0
 28 68  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C1=O)[C@]1([H])C([H])([H])OC(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O9/c1-15(31)37-24-25-27(3,4)39-21(34)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(33)23(28)17-12-22(35)36-14-17/h9,11,13,17,19,23-26H,8,10,12,14H2,1-7H3/t17-,19+,23+,24+,25-,26+,28+,29+,30+/m0/s1

> <INCHI_KEY>
BACZPQJIWFQLCG-MBWFSJNJSA-N

> <FORMULA>
C30H38O9

> <MOLECULAR_WEIGHT>
542.625

> <EXACT_MASS>
542.251582804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.59156333471649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,8S,9R,10S,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5,14-dioxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.596560427666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.650938528040616

> <JCHEM_PKA_STRONGEST_BASIC>
-5.390348595156082

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000001

> <JCHEM_REFRACTIVITY>
138.79799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,8S,9R,10S,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5,14-dioxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.8653   -0.6467   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.5305   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    1.3117   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.5910   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.6770    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3522    2.8017   -0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3585    3.2836   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    4.1625   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    4.5390   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    4.6062   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.3157   -1.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3997    3.3852   -2.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4618    4.8297   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    3.4160   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    3.0941   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.8894   -3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6399   -4.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.9498   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.9132   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.6954   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7714    2.7924    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.6328    0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2516   -0.1441    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.9169    2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -1.3315    2.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0527   -2.3767    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.0822    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.1125    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.2860    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -1.6840    3.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.8288    3.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5737   -3.3248    3.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374   -3.6857    5.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -4.9065    5.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -5.0254    5.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -5.9292    5.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -3.8639    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    1.1035    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2645    2.1672    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.5380   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.6933   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.5683   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.0625    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    3.6338   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    5.0868   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.6397   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    5.1756   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.4637   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    5.4971   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    4.9307   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    5.2214   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.4050   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    3.9473   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    3.9167   -4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.2804   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.2248   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    3.3155   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3951    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    3.5563    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1337   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.8864    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.5174    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.7934    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.2887    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.7082    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.0077    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -3.2615    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.6102    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.2702    4.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -3.9144    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9344    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -3.8609    4.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -3.1471    4.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -4.2050    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.8597    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.3572    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    3.1386    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0
 25 26  1  6
 32 33  1  0
 16 17  2  0
 20 19  1  0
 12 13  1  1
 20 11  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 37 32  1  0
 38 22  1  0
 12 14  1  0
 22 23  1  0
 12 15  1  0
 38  5  1  0
 22 20  1  0
 11  6  1  0
  6  5  1  0
 23 24  1  0
  6  7  1  0
 38 27  1  0
  5  4  1  0
 27 28  2  0
 25 24  1  0
 25 27  1  0
  7  8  1  0
 19 18  2  0
  8  9  1  0
 11 12  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 31 29  1  0
 20 21  1  1
 31 25  1  0
 35 36  2  0
 18 16  1  0
 38 39  1  1
 31 32  1  0
 29 30  2  0
 11 48  1  6
 19 56  1  0
 18 55  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 31 69  1  1
 32 70  1  6
 26 65  1  0
 26 66  1  0
 26 67  1  0
 33 71  1  0
 33 72  1  0
 37 73  1  0
 37 74  1  0
 22 60  1  6
  6 44  1  1
  5 43  1  1
 28 68  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.865  -0.647  -2.138  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.666   0.531  -1.234  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.549   1.312  -0.912  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.367   0.591  -0.837  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.990   1.677   0.059  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.352   2.802  -0.786  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.359   3.284  -1.705  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.263   4.162  -1.182  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.279   4.539  -2.216  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.228   4.606  -0.043  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.903   2.316  -1.575  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.400   3.385  -2.637  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.462   4.830  -2.107  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.518   3.416  -3.910  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.752   3.094  -3.049  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.944   1.889  -3.625  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.847   1.640  -4.813  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.474   0.950  -2.636  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.109   0.913  -1.346  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.011   1.695  -0.590  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.771   2.792   0.182  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.297   0.633   0.388  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.252  -0.144   1.353  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.583  -0.917   2.502  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.137  -1.331   2.216  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.053  -2.377   1.081  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.662  -0.082   1.861  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.915  -0.113   2.347  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.983  -1.286   3.229  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.025  -1.684   3.722  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.599  -1.829   3.501  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.574  -3.325   3.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.337  -3.686   5.100  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.755  -4.907   5.563  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.502  -5.025   5.055  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.276  -5.929   5.323  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.807  -3.864   4.160  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.009   1.103   1.117  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.265   2.167   2.210  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.243  -0.538  -3.030  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.913  -0.693  -2.448  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.618  -1.568  -1.605  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.884   2.063   0.565  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.049   3.634  -0.145  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.095   5.087  -1.738  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.696   3.640  -2.676  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.814   5.176  -2.973  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.567   1.464  -2.186  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.874   5.497  -2.875  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.129   4.931  -1.250  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.480   5.221  -1.829  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.283   2.405  -4.261  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.425   3.947  -3.765  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.046   3.917  -4.732  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.236   0.280  -3.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.703   0.225  -0.747  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.486   3.316  -0.465  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.364   2.395   1.010  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.112   3.556   0.592  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.962  -0.134  -0.324  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.808  -0.886   0.768  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.002   0.517   1.794  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.197  -1.793   2.741  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.618  -0.289   3.402  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.979  -2.708   0.916  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.412  -2.008   0.119  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.654  -3.261   1.310  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.710   0.610   2.272  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.231  -1.270   4.375  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.006  -3.914   3.015  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.240  -2.934   5.892  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.399  -3.861   4.905  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.418  -3.147   4.718  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.336  -4.205   3.268  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.056   1.860   2.901  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.632   2.357   2.814  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.550   3.139   1.812  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   38    6    4   43                                             
CONECT    6   11    5    7   44                                             
CONECT    7    6    8                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8   45   46   47                                             
CONECT   10    8                                                            
CONECT   11   20    6   12   48                                             
CONECT   12   13   14   15   11                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   52   53   54                                             
CONECT   15   12   16                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   55                                                  
CONECT   19   20   18   56                                                  
CONECT   20   19   11   22   21                                             
CONECT   21   20   57   58   59                                             
CONECT   22   38   23   20   60                                             
CONECT   23   22   24   61   62                                             
CONECT   24   23   25   63   64                                             
CONECT   25   26   24   27   31                                             
CONECT   26   25   65   66   67                                             
CONECT   27   38   28   25                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32   69                                             
CONECT   32   33   37   31   70                                             
CONECT   33   32   34   71   72                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   32   73   74                                             
CONECT   38   22    5   27   39                                             
CONECT   39   38   75   76   77                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -2.8653   -0.6467   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.5305   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    1.3117   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.5910   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.6770    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3522    2.8017   -0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3585    3.2836   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    4.1625   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    4.5390   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    4.6062   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.3157   -1.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3997    3.3852   -2.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4618    4.8297   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    3.4160   -3.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    3.0941   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.8894   -3.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6399   -4.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.9498   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    0.9132   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.6954   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7714    2.7924    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.6328    0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2516   -0.1441    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.9169    2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -1.3315    2.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0527   -2.3767    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.0822    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.1125    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.2860    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -1.6840    3.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.8288    3.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5737   -3.3248    3.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3374   -3.6857    5.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -4.9065    5.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -5.0254    5.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -5.9292    5.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2834    2.4050   -4.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    3.9473   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    3.9167   -4.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.2804   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.2248   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    3.3155   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.3951    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    3.5563    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1337   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.8864    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.5174    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.7934    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.2887    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -2.7082    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.0077    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -3.2615    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.6102    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.2702    4.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -3.9144    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.9344    5.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3356   -4.2050    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.8597    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.3572    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    3.1386    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0
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 39 77  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₉

Average Mass

542.6250 Da

Monoisotopic Mass

542.25158 Da

IUPAC Name

(1R,2R,8S,9R,10S,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5,14-dioxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

Traditional Name

(1R,2R,8S,9R,10S,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5,14-dioxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C1=O)[C@]1([H])C([H])([H])OC(=O)C1([H])[H]

InChI Identifier

InChI=1S/C30H38O9/c1-15(31)37-24-25-27(3,4)39-21(34)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(33)23(28)17-12-22(35)36-14-17/h9,11,13,17,19,23-26H,8,10,12,14H2,1-7H3/t17-,19+,23+,24+,25-,26+,28+,29+,30+/m0/s1

InChI Key

BACZPQJIWFQLCG-MBWFSJNJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Munronia unifoliolata Oliv	JEOL database	Ge, Y.-H., et al, Tetrahedron 68, 566 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	2.6	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.8 m³·mol⁻¹	ChemAxon
Polarizability	56.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

101568413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ge, Y.-H., et al. (2012). Ge, Y.-H., et al, Tetrahedron 68, 566 (2012). Tetrahedron.

Showing NP-Card for munronoid E (NP0041051)

MOL for NP0041051 (munronoid E)

3D MOL for NP0041051 (munronoid E)

3D SDF for NP0041051 (munronoid E)

3D-SDF for NP0041051 (munronoid E)

PDB for NP0041051 (munronoid E)

3D PDB for NP0041051 (munronoid E)

SMILES for NP0041051 (munronoid E)

INCHI for NP0041051 (munronoid E)

Structure for NP0041051 (munronoid E)

3D Structure for NP0041051 (munronoid E)