NP-MRD: Showing NP-Card for 3-O-methylmalonylcabraleahydroxylactone (NP0032883)

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Record Information

Version

2.0

Created at

2021-06-19 23:34:57 UTC

Updated at

2021-06-30 00:02:20 UTC

NP-MRD ID

NP0032883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-methylmalonylcabraleahydroxylactone

Provided By

JEOL Database JEOL Logo

Description

3-O-methylmalonylcabraleahydroxylactone is found in Betula platyphylla var. japonica. 3-O-methylmalonylcabraleahydroxylactone was first documented in 2007 (Kashiwada, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101343D          

 85 89  0  0  0  0            999 V2000
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   -9.3680    3.2653    3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    6.8308   -2.2045   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -0.5872   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.8409   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -3.7557   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -3.9508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -4.3345    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -4.9701    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.5442   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -2.2877   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.9766   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.4588   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.1851   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    1.1265   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.5329   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646    0.9430   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.4074   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    1.9559    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705   -0.1981    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -1.0297    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.1927    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 10  9  1  0
 12 14  1  0
  9  8  1  0
 35 37  1  1
 22 33  1  0
 10 11  1  0
 19 20  1  0
 17 33  1  0
 22 21  1  0
 21 20  1  0
 33 32  1  0
 32 31  1  0
 31 23  1  0
 23 22  1  0
  9 35  1  0
 23 24  1  0
 24 26  1  0
 35 36  1  0
 35 14  1  0
 12 13  1  1
 12 19  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 30 24  1  0
 17 18  1  1
 24 25  1  6
 14 15  1  0
  8  6  1  0
 33 34  1  6
  6  5  1  0
 15 16  1  0
  5  3  1  0
 19 59  1  6
  3  2  1  0
 16 17  1  0
  6  7  2  0
 14 51  1  6
  3  4  2  0
 19 17  1  0
  2  1  1  0
 22 64  1  1
 28 29  2  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 21 62  1  0
 21 63  1  0
 20 60  1  0
 20 61  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
  9 43  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 32 75  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
 23 65  1  6
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  5 41  1  0
  5 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306202101343D          

 85 89  0  0  0  0            999 V2000
  -10.4237    3.4640    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3680    3.2653    3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1165    3.3668    3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8814    3.6123    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    3.1568    4.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7039    3.0678    3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    3.9291    3.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155    1.8869    3.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    1.6663    2.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2914    1.0884    3.5991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9064    0.7393    3.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9173   -0.2214    1.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3335   -1.6213    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    0.3864    0.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8638   -0.4077   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4565   -0.4039   -1.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3484   -0.9519   -0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5758   -2.4878   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -0.2364    1.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6884   -0.6445    2.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -0.4672    1.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1820   -1.1775    0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5150   -1.1040   -0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6739   -2.0171   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9698   -1.6472   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -3.5160   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2162   -4.0932    0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2498   -2.9597    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -3.0486    3.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -1.7914    1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -1.3591   -2.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5507   -1.4061   -2.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1129   -0.6442   -0.8239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3053    0.8773   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    0.7423    1.2729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1079    1.5570    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -0.4895    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3796    2.7078    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3744    4.4721    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3745    3.3567    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470    3.9982    4.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159    2.2371    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.6265    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.2237    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.8177    4.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.3022    3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.6769    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -2.2317    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -2.1865    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.5758    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    1.3687    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -1.4291   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    0.0505   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.9704   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.6344   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -2.9673    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.9913   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.7484    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.8285    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.0431    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.6874    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    0.5991    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.8733    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.2363    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0709   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -2.2045   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -0.5872   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.8409   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -3.7557   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -3.9508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -4.3345    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -4.9701    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.5442   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -2.2877   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.9766   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.4588   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.1851   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    1.1265   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.5329   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646    0.9430   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.4074   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    1.9559    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705   -0.1981    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -1.0297    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.1927    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 10  9  1  0  0  0  0
 12 14  1  0  0  0  0
  9  8  1  0  0  0  0
 35 37  1  1  0  0  0
 22 33  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 33  1  0  0  0  0
 22 21  1  0  0  0  0
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 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 23  1  0  0  0  0
 23 22  1  0  0  0  0
  9 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 35 36  1  0  0  0  0
 35 14  1  0  0  0  0
 12 13  1  1  0  0  0
 12 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 24  1  0  0  0  0
 17 18  1  1  0  0  0
 24 25  1  6  0  0  0
 14 15  1  0  0  0  0
  8  6  1  0  0  0  0
 33 34  1  6  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
 19 59  1  6  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 14 51  1  6  0  0  0
  3  4  2  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
 22 64  1  1  0  0  0
 28 29  2  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
  9 43  1  6  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 23 65  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(OC(=O)C([H])([H])C2([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,28+,29-,30-,31+/m1/s1

> <INCHI_KEY>
ANHOWKNWMOVOFJ-FSPILDIMSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.416524310397804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl propanedioate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.893602928999999

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359415377378234

> <JCHEM_PKA_STRONGEST_BASIC>
-6.636457809820566

> <JCHEM_POLAR_SURFACE_AREA>
78.90000000000002

> <JCHEM_REFRACTIVITY>
139.4807

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
  -10.4237    3.4640    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3680    3.2653    3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1165    3.3668    3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8814    3.6123    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    3.1568    4.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    3.0678    3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    3.9291    3.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2268   -0.4895    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3796    2.7078    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4705    1.3687    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0687   -2.9673    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.9913   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.7484    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.8285    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.0431    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.6874    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    0.5991    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.8733    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.2363    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0709   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -2.2045   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8917   -1.8409   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -3.7557   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -3.9508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -4.3345    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -4.9701    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.5442   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -2.2877   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.9766   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.4588   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.1851   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    1.1265   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.5329   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646    0.9430   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.4074   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    1.9559    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705   -0.1981    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -1.0297    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.1927    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 10  9  1  0
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 24 25  1  6
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 15 16  1  0
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 19 59  1  6
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 16 17  1  0
  6  7  2  0
 14 51  1  6
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 19 17  1  0
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 23 65  1  6
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  5 41  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0     -10.424   3.464   2.807  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.368   3.265   3.749  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.117   3.367   3.212  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.881   3.612   2.038  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.098   3.157   4.286  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.704   3.068   3.755  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.851   3.929   3.925  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.516   1.887   3.104  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.211   1.666   2.524  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.291   1.088   3.599  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.906   0.739   3.058  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.917  -0.221   1.829  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.333  -1.621   2.339  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.903   0.386   0.757  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.864  -0.408  -0.566  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.456  -0.404  -1.178  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.348  -0.952  -0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.576  -2.488  -0.131  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.466  -0.236   1.172  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.688  -0.645   2.129  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.090  -0.467   1.518  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.182  -1.178   0.173  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.515  -1.104  -0.608  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.674  -2.017  -0.129  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.970  -1.647  -0.875  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.403  -3.516  -0.224  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.216  -4.093   0.912  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.250  -2.960   1.889  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.564  -3.049   3.064  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.911  -1.791   1.270  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.091  -1.359  -2.077  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.551  -1.406  -2.093  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.113  -0.644  -0.824  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.305   0.877  -1.142  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.347   0.742   1.273  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.108   1.557   0.189  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.227  -0.490   1.570  0.00  0.00           C+0
HETATM   38  H   UNK     0     -10.380   2.708   2.017  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.374   4.472   2.384  0.00  0.00           H+0
HETATM   40  H   UNK     0     -11.374   3.357   3.337  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.147   3.998   4.985  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.316   2.237   4.839  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.794   2.627   2.188  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.764   0.224   4.077  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.176   1.818   4.411  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.326   0.302   3.879  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.403   1.677   2.787  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.474  -2.232   2.624  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.912  -2.187   1.607  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.954  -1.576   3.238  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.470   1.369   0.501  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.229  -1.429  -0.435  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.526   0.051  -1.308  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.471  -0.970  -2.117  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.249   0.634  -1.454  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.069  -2.967   0.609  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.420  -2.991  -1.089  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.598  -2.748   0.138  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.284   0.829   0.980  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.658  -0.043   3.043  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.580  -1.687   2.443  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.319   0.599   1.415  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.822  -0.873   2.222  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.991  -2.236   0.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.880  -0.071  -0.521  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.831  -2.204  -0.489  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.209  -0.587  -0.730  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.892  -1.841  -1.949  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.350  -3.756  -0.051  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.674  -3.951  -1.191  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.237  -4.335   0.604  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.730  -4.970   1.346  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.455  -0.544  -2.713  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.494  -2.288  -2.492  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.143  -0.977  -3.014  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.258  -2.459  -2.072  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.684   1.185  -1.989  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.330   1.127  -1.433  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.072   1.533  -0.302  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.365   0.943  -0.680  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.512   2.407  -0.160  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.052   1.956   0.576  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.271  -0.198   1.740  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.913  -1.030   2.463  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.231  -1.193   0.731  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   41   42                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   35   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   11   14   13   19                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12   35   15   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   33   18   16   19                                             
CONECT   18   17   56   57   58                                             
CONECT   19   20   12   59   17                                             
CONECT   20   19   21   60   61                                             
CONECT   21   22   20   62   63                                             
CONECT   22   33   21   23   64                                             
CONECT   23   31   22   24   65                                             
CONECT   24   23   26   30   25                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31   32   23   73   74                                             
CONECT   32   33   31   75   76                                             
CONECT   33   22   17   32   34                                             
CONECT   34   33   77   78   79                                             
CONECT   35   37    9   36   14                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   83   84   85                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
  -10.4237    3.4640    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

1-methyl (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl propanedioate

Traditional Name

1-methyl (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl propanedioate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(OC(=O)C([H])([H])C2([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,28+,29-,30-,31+/m1/s1

InChI Key

ANHOWKNWMOVOFJ-FSPILDIMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Betula platyphylla var. japonica	JEOL database	Kashiwada, Y., et al, J. Nat. Prod. 70, 623 (2007)

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	5.61	ALOGPS
logP	5.89	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.48 m³·mol⁻¹	ChemAxon
Polarizability	59.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kashiwada, Y., et al. (2007). Kashiwada, Y., et al, J. Nat. Prod. 70, 623 (2007) . J. Nat. Prod..

Showing NP-Card for 3-O-methylmalonylcabraleahydroxylactone (NP0032883)

MOL for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

3D MOL for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

3D SDF for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

3D-SDF for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

PDB for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

3D PDB for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

SMILES for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

INCHI for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

Structure for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)

3D Structure for NP0032883 (3-O-methylmalonylcabraleahydroxylactone)