NP-MRD: Showing NP-Card for trijugin G (NP0035365)

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Record Information

Version

2.0

Created at

2021-06-20 18:49:50 UTC

Updated at

2021-06-30 00:06:18 UTC

NP-MRD ID

NP0035365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trijugin G

Provided By

JEOL Database JEOL Logo

Description

trijugin G is found in Salvia trijuga. trijugin G was first documented in 2010 (Pan, Z. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120493D          

 77 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  8  7  1  0
 22 23  1  0
 19 20  1  6
  5  3  1  0
 14 15  1  0
 32 23  1  0
 25 27  1  0
 14  9  1  0
 27 29  1  0
 23 24  1  0
 29 30  1  0
  2  1  1  0
 27 28  1  0
 32 33  1  0
 29 31  1  0
  7  5  1  0
 32  8  1  0
 10 11  1  0
 24 25  1  0
 11 13  2  0
  9  8  1  0
 11 12  1  0
  2 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  9 44  1  6
  8 43  1  6
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 16 51  1  0
 32 70  1  6
 23 60  1  6
 33 71  1  1
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 27 61  1  1
 29 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 31 69  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
M  END


  Mrv1652306202120493D          

 77 78  0  0  0  0            999 V2000
   -3.3208    1.5544    4.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    1.8078    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.9246    2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5335    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.4524    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    2.4889    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.6215    1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.0009   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469    1.9763    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9427    3.3302    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.9798   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    5.3346   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    3.5294   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.7978    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.8160    2.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.6998    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    1.6825   -0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9838    0.2558   -0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8257   -0.5257   -1.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5998   -0.3930   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.8865   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.0207   -0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3471   -1.4061   -0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6877   -1.9728    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.3242    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -4.0932    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -3.7369    2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2249   -5.2223    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -3.3210    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2989   -4.1656    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -3.3906    4.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2575   -1.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260   -0.8531   -1.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7682   -2.0446   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.1832   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2834    5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.5604    5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.6765    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    2.8424    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.8951    3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.7402    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.1281    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.6071   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.9591   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    5.8438   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    5.9303   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    5.2345    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.9916    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.8557    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    2.6156    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.5980    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    2.2588    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    2.1937   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.2641    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.3019   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.6169   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.5777   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.1057   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.8132    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1660   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -3.2004    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -5.8593    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -5.4366    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -5.5185    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.2731    3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -4.1810    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.7604    4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -5.1937    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -3.1699    5.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.1145   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.2111   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.9309   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -1.7983   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.3389   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -0.2949   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.9121   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.7184   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 25 26  2  0  0  0  0
  5  6  2  0  0  0  0
 33 35  1  0  0  0  0
 22 19  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 22 59  1  1  0  0  0
 17 16  1  0  0  0  0
  9 10  1  0  0  0  0
 16 14  2  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  6  0  0  0
  5  3  1  0  0  0  0
 14 15  1  0  0  0  0
 32 23  1  0  0  0  0
 25 27  1  0  0  0  0
 14  9  1  0  0  0  0
 27 29  1  0  0  0  0
 23 24  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 29 31  1  0  0  0  0
  7  5  1  0  0  0  0
 32  8  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
 11 13  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  2 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  9 44  1  6  0  0  0
  8 43  1  6  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 51  1  0  0  0  0
 32 70  1  6  0  0  0
 23 60  1  6  0  0  0
 33 71  1  1  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 27 61  1  1  0  0  0
 29 65  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 31 69  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)28)24-27(9,35-24)13-11-12-16(5)21(22)32-19(8)29/h10,12,14,17-18,20-24,28H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18-,20-,21-,22+,23-,24+,27+/m0/s1

> <INCHI_KEY>
UKGIBFPIOVJMKX-NOTXPELKSA-N

> <FORMULA>
C27H42O8

> <MOLECULAR_WEIGHT>
494.625

> <EXACT_MASS>
494.287968312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4791300618943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-5-(acetyloxy)-2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.539797453999999

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027478725938813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786780805274362

> <JCHEM_POLAR_SURFACE_AREA>
111.66000000000001

> <JCHEM_REFRACTIVITY>
130.8563

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-5-(acetyloxy)-2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -3.3208    1.5544    4.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    1.8078    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.9246    2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5335    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.4524    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    2.4889    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.6215    1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.0009   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469    1.9763    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9427    3.3302    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.9798   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    5.3346   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    3.5294   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.7978    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.8160    2.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.6998    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    1.6825   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    0.2558   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -0.5257   -1.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5998   -0.3930   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.8865   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.0207   -0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3471   -1.4061   -0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6877   -1.9728    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.3242    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -4.0932    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -3.7369    2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2249   -5.2223    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -3.3210    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2989   -4.1656    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -3.3906    4.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2575   -1.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260   -0.8531   -1.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7682   -2.0446   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.1832   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2834    5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.5604    5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.6765    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    2.8424    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.8951    3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.7402    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.1281    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.6071   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.9591   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    5.8438   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    5.9303   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    5.2345    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.9916    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.8557    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    2.6156    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.5980    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    2.2588    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    2.1937   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.2641    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.3019   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.6169   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.5777   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -1.1057   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.8132    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.1660   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -3.2004    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -5.8593    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -5.4366    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -5.5185    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.2731    3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -4.1810    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.7604    4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -5.1937    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -3.1699    5.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.1145   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.2111   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.9309   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -1.7983   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.3389   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -0.2949   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.9121   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.7184   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 25 26  2  0
  5  6  2  0
 33 35  1  0
 22 19  1  0
 21 22  1  0
 19 21  1  0
  3  2  2  0
  3  4  1  0
 19 18  1  0
 18 17  1  0
 22 59  1  1
 17 16  1  0
  9 10  1  0
 16 14  2  0
  8  7  1  0
 22 23  1  0
 19 20  1  6
  5  3  1  0
 14 15  1  0
 32 23  1  0
 25 27  1  0
 14  9  1  0
 27 29  1  0
 23 24  1  0
 29 30  1  0
  2  1  1  0
 27 28  1  0
 32 33  1  0
 29 31  1  0
  7  5  1  0
 32  8  1  0
 10 11  1  0
 24 25  1  0
 11 13  2  0
  9  8  1  0
 11 12  1  0
  2 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  9 44  1  6
  8 43  1  6
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 16 51  1  0
 32 70  1  6
 23 60  1  6
 33 71  1  1
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 27 61  1  1
 29 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 31 69  1  0
 12 45  1  0
 12 46  1  0
 12 47  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      -3.321   1.554   4.868  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.660   1.808   3.552  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.993   0.925   2.781  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.813  -0.534   3.069  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.416   1.452   1.507  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.776   2.489   0.970  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.435   0.622   1.063  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.231   1.001  -0.159  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.447   1.976   0.066  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.943   3.330   0.231  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.583   3.980  -0.907  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.038   5.335  -0.577  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.687   3.529  -2.040  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.383   1.798   1.258  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.764   1.816   2.635  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.729   1.700   1.166  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.582   1.683  -0.075  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.984   0.256  -0.462  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.826  -0.526  -1.039  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.600  -0.393  -2.515  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.772  -1.887  -0.592  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.739  -1.021  -0.083  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.347  -1.406  -0.483  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.688  -1.973   0.668  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.784  -3.324   0.825  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.319  -4.093   0.041  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.139  -3.737   2.131  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.225  -5.222   2.122  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.039  -3.321   3.304  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.299  -4.166   3.468  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.273  -3.391   4.510  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.469  -0.258  -1.067  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.926  -0.853  -1.546  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.768  -2.045  -2.506  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.817   0.183  -2.253  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.962   2.283   5.602  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.122   0.560   5.274  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.404   1.677   4.769  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.741   2.842   3.214  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.459  -0.895   3.873  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.777  -0.740   3.353  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.062  -1.128   2.183  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.475   1.607  -0.730  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.033   1.959  -0.858  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.251   5.844  -1.500  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.806   5.930  -0.076  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.846   5.234   0.057  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.511   1.992   3.418  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.291   0.856   2.856  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.023   2.616   2.727  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.305   1.598   2.087  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.490   2.259   0.142  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.102   2.194  -0.914  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.401  -0.264   0.410  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.792   0.302  -1.203  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.257   0.617  -2.760  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.530  -0.578  -3.062  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.859  -1.106  -2.889  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.810  -0.813   0.976  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.446  -2.166  -1.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.816  -3.200   2.205  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.651  -5.859   1.960  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.930  -5.437   1.310  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.698  -5.519   3.063  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.339  -2.273   3.185  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.899  -4.181   2.554  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.919  -3.760   4.276  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.059  -5.194   3.758  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.865  -3.170   5.250  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.968   0.115  -1.970  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.478  -1.211  -0.668  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.385  -2.931  -1.994  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.095  -1.798  -3.334  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.733  -2.339  -2.934  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.681  -0.295  -2.728  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.228   0.912  -1.550  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.261   0.718  -3.030  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   40   41   42                                             
CONECT    5    6    3    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   32    9   43                                             
CONECT    9   10   14    8   44                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11   45   46   47                                             
CONECT   13   11                                                            
CONECT   14   16   15    9                                                  
CONECT   15   14   48   49   50                                             
CONECT   16   17   14   51                                                  
CONECT   17   18   16   52   53                                             
CONECT   18   19   17   54   55                                             
CONECT   19   22   21   18   20                                             
CONECT   20   19   56   57   58                                             
CONECT   21   22   19                                                       
CONECT   22   19   21   59   23                                             
CONECT   23   22   32   24   60                                             
CONECT   24   23   25                                                       
CONECT   25   26   27   24                                                  
CONECT   26   25                                                            
CONECT   27   25   29   28   61                                             
CONECT   28   27   62   63   64                                             
CONECT   29   27   30   31   65                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   69                                                       
CONECT   32   23   33    8   70                                             
CONECT   33   34   35   32   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   75   76   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -3.3208    1.5544    4.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    1.8078    3.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.9246    2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.5335    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.4524    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    2.4889    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.6215    1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.0009   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469    1.9763    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9427    3.3302    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.9798   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    5.3346   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    3.5294   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    1.7978    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.8160    2.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.6998    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    1.6825   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    0.2558   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -0.5257   -1.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5998   -0.3930   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.8865   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.0207   -0.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3471   -1.4061   -0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6877   -1.9728    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.3242    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -4.0932    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -3.7369    2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2249   -5.2223    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -3.3210    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2989   -4.1656    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -3.3906    4.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2575   -1.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260   -0.8531   -1.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7682   -2.0446   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.1832   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2834    5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.5604    5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.6765    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    2.8424    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.8951    3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.7402    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4465   -2.1660   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -3.2004    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₈

Average Mass

494.6250 Da

Monoisotopic Mass

494.28797 Da

IUPAC Name

(1R,2S,3S,4R,5S,6Z,10R)-5-(acetyloxy)-2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1R,2S,3S,4R,5S,6Z,10R)-5-(acetyloxy)-2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)28)24-27(9,35-24)13-11-12-16(5)21(22)32-19(8)29/h10,12,14,17-18,20-24,28H,11,13H2,1-9H3/b15-10+,16-12-/t17-,18-,20-,21-,22+,23-,24+,27+/m0/s1

InChI Key

UKGIBFPIOVJMKX-NOTXPELKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Salvia trijuga	JEOL database	Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010)

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	4.07	ALOGPS
logP	4.54	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.86 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pan, Z. -H., et al. (2010). Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010). J. Nat. Prod..

Showing NP-Card for trijugin G (NP0035365)

MOL for NP0035365 (trijugin G)

3D MOL for NP0035365 (trijugin G)

3D SDF for NP0035365 (trijugin G)

3D-SDF for NP0035365 (trijugin G)

PDB for NP0035365 (trijugin G)

3D PDB for NP0035365 (trijugin G)

SMILES for NP0035365 (trijugin G)

INCHI for NP0035365 (trijugin G)

Structure for NP0035365 (trijugin G)

3D Structure for NP0035365 (trijugin G)