NP-MRD: Showing NP-Card for ajubractin A (NP0035888)

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Record Information

Version

2.0

Created at

2021-06-20 19:12:33 UTC

Updated at

2021-06-30 00:07:12 UTC

NP-MRD ID

NP0035888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ajubractin A

Provided By

JEOL Database JEOL Logo

Description

ajubractin A is found in Ajuga bracteosa. ajubractin A was first documented in 2011 (Castro, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121123D          

 80 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.6660    0.8834    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.4577    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.5058    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    5.6245   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    4.8436   -3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    3.9090   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0408   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -1.3445    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 30  1  0
 11 10  1  0
 11 30  1  0
  5  6  2  0
  2  1  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  9  8  1  0
 12 13  1  1
  5  3  1  0
 22 23  1  0
  3  2  1  0
 25 26  1  0
 36 38  1  1
 14 57  1  1
 11 12  1  0
 20 63  1  6
 30 25  1  0
 16 60  1  6
 25 24  1  0
 11 53  1  1
 24 22  1  0
 36 37  1  0
 22 12  1  0
 38 37  1  0
  3  4  1  0
 26 27  1  0
 12 14  1  0
 27 29  2  0
 14 15  1  0
 27 28  1  0
  9 10  1  0
 30 31  1  1
  8 36  1  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
 20 21  1  0
 33 34  1  0
 21 14  1  0
 33 35  2  0
 20 16  1  0
  8  7  1  0
  7  5  1  0
  3 44  1  1
  2 42  1  0
  2 43  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  9 49  1  0
  9 50  1  0
  8 48  1  6
 10 51  1  0
 10 52  1  0
 25 70  1  6
 24 68  1  0
 24 69  1  0
 22 64  1  6
 15 58  1  0
 15 59  1  0
 17 61  1  0
 18 62  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 37 79  1  0
 37 80  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END


  Mrv1652306202121123D          

 80 84  0  0  0  0            999 V2000
    6.0799   -2.8251   -4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -1.6827   -4.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8472   -2.0514   -3.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9676   -3.1002   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.8111   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.1634   -4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -0.9613   -2.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.1577   -1.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383    0.0194   -2.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8592    1.0891   -2.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0029    1.1990   -0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1640    2.1732    0.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8700    3.6489   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.8524   -0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0946    0.4252   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1685    0.3738   -1.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5100    0.8577   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    1.9321   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.3541   -2.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.4560   -2.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6121    2.1492   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.0015    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3088    2.9291    2.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    2.1534    2.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1224    1.1886    1.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281    1.4523    2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.6906    3.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.0619    4.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.1718    4.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.3351    0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2008    2.6657    0.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1216    3.1405   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    4.3161   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    4.6918   -2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    4.9759   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.1605   -0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.1333    0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4984   -0.0682    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -2.4813   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -3.1964   -3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -3.6587   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.3474   -5.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.8322   -3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -2.4310   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -4.0539   -4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.7703   -5.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -3.2869   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.0829   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.9728   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0483   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.7916   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0477   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.1946   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    4.2786   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    3.7589   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    4.0943    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.5265   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    0.1842    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.3053   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.6170   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452    0.3968   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    2.5284   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    1.0395   -3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.9747    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    2.7574    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    2.7450    3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    3.9848    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.9547    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    3.1898    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1749    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.1105    4.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.4421    5.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.8834    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.4577    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.5058    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    5.6245   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    4.8436   -3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    3.9090   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0408   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -1.3445    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 30  1  0  0  0  0
 11 10  1  0  0  0  0
 11 30  1  0  0  0  0
  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  1  0  0  0
  5  3  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
 36 38  1  1  0  0  0
 14 57  1  1  0  0  0
 11 12  1  0  0  0  0
 20 63  1  6  0  0  0
 30 25  1  0  0  0  0
 16 60  1  6  0  0  0
 25 24  1  0  0  0  0
 11 53  1  1  0  0  0
 24 22  1  0  0  0  0
 36 37  1  0  0  0  0
 22 12  1  0  0  0  0
 38 37  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
 12 14  1  0  0  0  0
 27 29  2  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
  9 10  1  0  0  0  0
 30 31  1  1  0  0  0
  8 36  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
 21 14  1  0  0  0  0
 33 35  2  0  0  0  0
 20 16  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  3 44  1  1  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 48  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 25 70  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 22 64  1  6  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2([H])C([H])([H])[C@]([H])(O[C@]2([H])O1)[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h10-11,16-17,20-24,26H,7-9,12-15H2,1-6H3/t16-,17+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1

> <INCHI_KEY>
OLCVSVNALLDZGQ-GYLZBWHLSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.646

> <EXACT_MASS>
534.282882932

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.6106633697669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.326425141333331

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.929683339822311

> <JCHEM_POLAR_SURFACE_AREA>
109.89000000000001

> <JCHEM_REFRACTIVITY>
134.65279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.0799   -2.8251   -4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -1.6827   -4.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -2.0514   -3.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9676   -3.1002   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.8111   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.1634   -4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -0.9613   -2.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.1577   -1.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383    0.0194   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.0891   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.1990   -0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1640    2.1732    0.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8700    3.6489   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.8524   -0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0946    0.4252   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.3738   -1.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5100    0.8577   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    1.9321   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577    2.3541   -2.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.4560   -2.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6121    2.1492   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.0015    1.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3088    2.9291    2.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    2.1534    2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.1886    1.8055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281    1.4523    2.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.6906    3.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.0619    4.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.1718    4.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.3351    0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2008    2.6657    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    3.1405   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    4.3161   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    4.6918   -2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    4.9759   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.1605   -0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.1333    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -0.0682    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -2.4813   -5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -3.1964   -3.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -3.6587   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.3474   -5.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.8322   -3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -2.4310   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -4.0539   -4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.7703   -5.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -3.2869   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.0829   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.9728   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0483   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.7916   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0477   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.1946   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    4.2786   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    3.7589   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    4.0943    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.5265   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    0.1842    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.3053   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.6170   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452    0.3968   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    2.5284   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    1.0395   -3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.9747    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    2.7574    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    2.7450    3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    3.9848    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.9547    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    3.1898    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1749    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.1105    4.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.4421    5.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.8834    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.4577    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.5058    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    5.6245   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    4.8436   -3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    3.9090   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0408   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -1.3445    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 30  1  0
 11 10  1  0
 11 30  1  0
  5  6  2  0
  2  1  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  9  8  1  0
 12 13  1  1
  5  3  1  0
 22 23  1  0
  3  2  1  0
 25 26  1  0
 36 38  1  1
 14 57  1  1
 11 12  1  0
 20 63  1  6
 30 25  1  0
 16 60  1  6
 25 24  1  0
 11 53  1  1
 24 22  1  0
 36 37  1  0
 22 12  1  0
 38 37  1  0
  3  4  1  0
 26 27  1  0
 12 14  1  0
 27 29  2  0
 14 15  1  0
 27 28  1  0
  9 10  1  0
 30 31  1  1
  8 36  1  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
 20 21  1  0
 33 34  1  0
 21 14  1  0
 33 35  2  0
 20 16  1  0
  8  7  1  0
  7  5  1  0
  3 44  1  1
  2 42  1  0
  2 43  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  9 49  1  0
  9 50  1  0
  8 48  1  6
 10 51  1  0
 10 52  1  0
 25 70  1  6
 24 68  1  0
 24 69  1  0
 22 64  1  6
 15 58  1  0
 15 59  1  0
 17 61  1  0
 18 62  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 37 79  1  0
 37 80  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  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       6.080  -2.825  -4.577  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.084  -1.683  -4.440  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.847  -2.051  -3.606  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.968  -3.100  -4.280  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.011  -0.811  -3.341  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.947   0.163  -4.078  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.320  -0.961  -2.177  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.497   0.158  -1.782  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.138   0.019  -2.456  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.859   1.089  -2.016  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.003   1.199  -0.475  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.164   2.173   0.029  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.870   3.649  -0.342  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.569   1.852  -0.619  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.095   0.425  -0.507  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.168   0.374  -1.577  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.510   0.858  -1.159  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.811   1.932  -1.878  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.858   2.354  -2.777  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.744   1.456  -2.579  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.612   2.149  -2.023  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.288   2.002   1.593  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.309   2.929   2.273  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.948   2.153   2.322  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.122   1.189   1.806  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.328   1.452   2.554  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.544   0.691   3.660  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.852   1.062   4.287  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.790  -0.172   4.088  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.399   1.335   0.272  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.201   2.666   0.054  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.122   3.140  -1.294  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.767   4.316  -1.527  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.633   4.692  -2.970  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.364   4.976  -0.689  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.292   0.161  -0.274  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.541  -1.133   0.503  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.498  -0.068   0.479  0.00  0.00           O+0
HETATM   39  H   UNK     0       6.974  -2.481  -5.106  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.390  -3.196  -3.595  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.659  -3.659  -5.146  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.782  -1.347  -5.440  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.596  -0.832  -3.971  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.192  -2.431  -2.635  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.493  -4.054  -4.385  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.651  -2.770  -5.275  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.061  -3.287  -3.694  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.999   1.083  -2.078  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.278  -0.973  -2.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.248   0.048  -3.547  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.810   0.792  -2.463  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.598   2.048  -2.469  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.344   0.195  -0.178  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.755   4.279  -0.189  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.592   3.759  -1.394  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.082   4.094   0.263  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.311   2.527  -0.174  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.463   0.184   0.494  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.324  -0.305  -0.771  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.251  -0.617  -2.035  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.145   0.397  -0.418  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.708   2.528  -1.857  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.452   1.040  -3.549  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.629   0.975   1.786  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.326   2.757   1.911  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.331   2.745   3.353  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.060   3.985   2.128  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.096   1.955   3.393  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.594   3.190   2.291  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.244   0.175   2.003  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.832   2.111   4.594  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.019   0.442   5.173  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.666   0.883   3.580  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.847   3.458   0.718  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.260   2.506   0.295  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.174   5.625  -3.154  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.579   4.844  -3.216  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.066   3.909  -3.598  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.790  -2.041  -0.036  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.050  -1.345   1.442  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    5    2    4   44                                             
CONECT    4    3   45   46   47                                             
CONECT    5    6    3    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   36    7   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   10   30   12   53                                             
CONECT   12   13   11   22   14                                             
CONECT   13   12   54   55   56                                             
CONECT   14   57   12   15   21                                             
CONECT   15   14   16   58   59                                             
CONECT   16   17   60   15   20                                             
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20                                                       
CONECT   20   19   63   21   16                                             
CONECT   21   20   14                                                       
CONECT   22   23   24   12   64                                             
CONECT   23   22   65   66   67                                             
CONECT   24   25   22   68   69                                             
CONECT   25   26   30   24   70                                             
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   71   72   73                                             
CONECT   29   27                                                            
CONECT   30   36   11   25   31                                             
CONECT   31   30   32   74   75                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33                                                            
CONECT   36   30   38   37    8                                             
CONECT   37   36   38   79   80                                             
CONECT   38   36   37                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    6.0799   -2.8251   -4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -1.6827   -4.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -2.0514   -3.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9676   -3.1002   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.8111   -3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.1634   -4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -0.9613   -2.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.1577   -1.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1383    0.0194   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.0891   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.1990   -0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1640    2.1732    0.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8700    3.6489   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.8524   -0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0946    0.4252   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6460 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

Traditional Name

(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@]2([H])C([H])([H])[C@]([H])(O[C@]2([H])O1)[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21OC1([H])[H]

InChI Identifier

InChI=1S/C29H42O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h10-11,16-17,20-24,26H,7-9,12-15H2,1-6H3/t16-,17+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1

InChI Key

OLCVSVNALLDZGQ-GYLZBWHLSA-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
Ajuga bracteosa	JEOL database	Castro, A., et al, J. Nat. Prod. 74, 1036 (2011)

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	3.86	ALOGPS
logP	3.33	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.65 m³·mol⁻¹	ChemAxon
Polarizability	57.61 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	Yes	ChemAxon

External Links

Not Available

References

General References

Castro, A., et al. (2011). Castro, A., et al, J. Nat. Prod. 74, 1036 (2011). J. Nat. Prod..

Showing NP-Card for ajubractin A (NP0035888)

MOL for NP0035888 (ajubractin A)

3D MOL for NP0035888 (ajubractin A)

3D SDF for NP0035888 (ajubractin A)

3D-SDF for NP0035888 (ajubractin A)

PDB for NP0035888 (ajubractin A)

3D PDB for NP0035888 (ajubractin A)

SMILES for NP0035888 (ajubractin A)

INCHI for NP0035888 (ajubractin A)

Structure for NP0035888 (ajubractin A)

3D Structure for NP0035888 (ajubractin A)