NP-MRD: Showing NP-Card for vielanin D (NP0030907)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:16 UTC

Updated at

2021-06-29 23:59:10 UTC

NP-MRD ID

NP0030907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vielanin D

Provided By

JEOL Database JEOL Logo

Description

vielanin D is found in Xylopia vielana. vielanin D was first documented in 2003 (Kamperdick, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 81 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.6904    0.6439    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.4530    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.9169    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.5766    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    4.0659   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.9533   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.2465   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    2.4768   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    3.1941    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 20 18  1  0
 27  6  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 38  1  0
 10 11  1  0
 15 16  2  0
 21 20  1  0
 11 12  1  0
 18 17  1  0
 12 13  1  0
 27 25  1  0
 12 14  1  0
 11 15  1  0
  7  8  1  0
 17 15  1  0
 25 26  2  0
 25 24  1  0
 31 32  1  6
 23 21  1  0
 35 36  1  6
 24 23  2  0
 35 37  1  0
  9  7  2  0
 28 29  1  0
 23 39  1  0
 18 19  1  0
  7  6  1  0
 21 22  1  6
 24 28  1  0
  6  5  1  0
 20  5  1  0
 39 38  2  0
 27 67  1  1
 20  9  1  6
  5  4  1  0
 28 30  1  0
  4  2  1  0
 30 31  1  0
  2  1  1  0
 38 31  1  0
  2  3  2  0
 21 27  1  0
  6 44  1  1
 10 48  1  0
 10 49  1  0
 18 60  1  1
 11 50  1  6
 17 58  1  0
 17 59  1  0
 39 81  1  0
 28 68  1  1
 30 72  1  0
 30 73  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 32 74  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
  5 43  1  1
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202100083D          

 81 86  0  0  0  0            999 V2000
   -5.2503   -0.6461   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    0.1952   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.6478   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.3854   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.1351   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5572    0.3377    1.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5401   -0.6757    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -2.0368    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.0642   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -0.6116   -0.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4652   -0.9037   -2.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6066   -1.9208   -2.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -2.0442   -4.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.3140   -2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4360   -3.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.9066   -3.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.2252   -2.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9198    2.1367   -1.7175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8856    3.2860   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.4006   -0.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9025    2.1503    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221    3.6555    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    1.9259    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    1.2779    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.8842    3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.2036    4.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.4041    2.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5753    0.8443    3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3211    1.3945    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.2157    3.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4375    0.9525    1.9371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1187   -0.3631    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    1.1335    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    1.4863    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    2.4108    0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5244    3.8239    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    2.2715   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.9548    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    2.4193    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.6141   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -0.8156   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -0.1287   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.0641    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.1111    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -2.6307    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.9820    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -2.5716    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.5201   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1031   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.3206   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.5998   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.3370   -4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.7995   -4.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.1021   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.0294   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -3.3108   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -3.6894   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.8263   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.5658   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.5770   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    2.9150   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    4.0437   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    3.8107   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.8629    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    4.2387    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    4.0522    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    2.0809    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.2521    3.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.0232    5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    2.4897    5.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    1.0923    5.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.2691    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.6439    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.4530    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.9169    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.5766    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    4.0659   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.9533   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.2465   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    2.4768   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    3.1941    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 20 18  1  0  0  0  0
 27  6  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 18 17  1  0  0  0  0
 12 13  1  0  0  0  0
 27 25  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 15  1  0  0  0  0
 25 26  2  0  0  0  0
 25 24  1  0  0  0  0
 31 32  1  6  0  0  0
 23 21  1  0  0  0  0
 35 36  1  6  0  0  0
 24 23  2  0  0  0  0
 35 37  1  0  0  0  0
  9  7  2  0  0  0  0
 28 29  1  0  0  0  0
 23 39  1  0  0  0  0
 18 19  1  0  0  0  0
  7  6  1  0  0  0  0
 21 22  1  6  0  0  0
 24 28  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 39 38  2  0  0  0  0
 27 67  1  1  0  0  0
 20  9  1  6  0  0  0
  5  4  1  0  0  0  0
 28 30  1  0  0  0  0
  4  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 38 31  1  0  0  0  0
  2  3  2  0  0  0  0
 21 27  1  0  0  0  0
  6 44  1  1  0  0  0
 10 48  1  0  0  0  0
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 18 60  1  1  0  0  0
 11 50  1  6  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 39 81  1  0  0  0  0
 28 68  1  1  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 32 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
  5 43  1  1  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12OOC(C1=C([H])C1=C(C(=O)[C@]3([H])[C@]4([H])C(=C5C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([C@@]4([H])OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-14(2)19-11-20-17(5)25-26-27(35)24-15(3)13-31(36)23(29(7,8)38-39-31)12-21(24)30(26,9)32(20,16(4)10-22(19)34)28(25)37-18(6)33/h12,14-16,19,25-26,28,36H,10-11,13H2,1-9H3/t15-,16-,19+,25+,26+,28+,30-,31+,32+/m1/s1

> <INCHI_KEY>
NJKPJOXZONOTJC-CAPQARSISA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.73077995317291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,9S,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-(propan-2-yl)-7,8-dioxahexacyclo[13.7.1.0^{1,17}.0^{2,14}.0^{3,12}.0^{5,9}]tricosa-3(12),4,16-trien-23-yl acetate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.018535914333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.774203623486518

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.598763380173303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.723900896132515

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
146.17549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,9S,11R,14R,15R,19S,22R,23S)-9-hydroxy-19-isopropyl-2,6,6,11,16,22-hexamethyl-13,20-dioxo-7,8-dioxahexacyclo[13.7.1.0^{1,17}.0^{2,14}.0^{3,12}.0^{5,9}]tricosa-3(12),4,16-trien-23-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -5.2503   -0.6461   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    0.1952   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.6478   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.3854   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.1351   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5572    0.3377    1.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5401   -0.6757    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -2.0368    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.0642   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -0.6116   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.9037   -2.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6066   -1.9208   -2.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -2.0442   -4.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -3.3140   -2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.4360   -3.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.9066   -3.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.2252   -2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    2.1367   -1.7175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8856    3.2860   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.4006   -0.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9025    2.1503    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2221    3.6555    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4943    1.2779    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.8842    3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.2036    4.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.4041    2.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5753    0.8443    3.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3211    1.3945    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.2157    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9525    1.9371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1187   -0.3631    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    1.1335    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    1.4863    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    2.4108    0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5244    3.8239    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    2.2715   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.9548    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    2.4193    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.6141   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -0.8156   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -0.1287   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.0641    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.1111    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -2.6307    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.9820    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -2.5716    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.5201   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1031   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.3206   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.5998   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.3370   -4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.7995   -4.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.1021   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.0294   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -3.3108   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -3.6894   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.8263   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.5658   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.5770   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    2.9150   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    4.0437   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    3.8107   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.8629    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    4.2387    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    4.0522    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    2.0809    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.2521    3.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.0232    5.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    2.4897    5.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    1.0923    5.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.2691    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.6439    4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.4530    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    3.9169    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.5766    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    4.0659   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.9533   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.2465   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    2.4768   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    3.1941    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 20 18  1  0
 27  6  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 38  1  0
 10 11  1  0
 15 16  2  0
 21 20  1  0
 11 12  1  0
 18 17  1  0
 12 13  1  0
 27 25  1  0
 12 14  1  0
 11 15  1  0
  7  8  1  0
 17 15  1  0
 25 26  2  0
 25 24  1  0
 31 32  1  6
 23 21  1  0
 35 36  1  6
 24 23  2  0
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  9  7  2  0
 28 29  1  0
 23 39  1  0
 18 19  1  0
  7  6  1  0
 21 22  1  6
 24 28  1  0
  6  5  1  0
 20  5  1  0
 39 38  2  0
 27 67  1  1
 20  9  1  6
  5  4  1  0
 28 30  1  0
  4  2  1  0
 30 31  1  0
  2  1  1  0
 38 31  1  0
  2  3  2  0
 21 27  1  0
  6 44  1  1
 10 48  1  0
 10 49  1  0
 18 60  1  1
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 17 59  1  0
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 14 55  1  0
 14 56  1  0
 14 57  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 32 74  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 19 61  1  0
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 19 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
  5 43  1  1
  1 40  1  0
  1 41  1  0
  1 42  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      -5.250  -0.646  -2.179  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.730   0.195  -1.055  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.415   0.648  -0.149  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.391   0.385  -1.198  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.773   1.135  -0.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.557   0.338   1.149  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540  -0.676   0.664  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.492  -2.037   1.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.741  -0.064  -0.233  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.512  -0.612  -0.848  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.465  -0.904  -2.353  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.607  -1.921  -2.817  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.641  -2.044  -4.348  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.349  -3.314  -2.232  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.385   0.436  -3.059  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.367   0.907  -3.638  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.897   1.225  -2.961  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.920   2.137  -1.718  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.886   3.286  -2.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.248   1.401  -0.379  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.903   2.150   1.013  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.222   3.656   1.083  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.493   1.926   1.617  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.494   1.278   2.798  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.919   0.884   3.054  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.278   0.204   4.005  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.855   1.404   2.009  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.575   0.844   3.749  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.321   1.395   5.165  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.022   1.216   3.377  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.438   0.953   1.937  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.119  -0.363   1.530  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.857   1.133   1.858  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.105   1.486   0.455  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.055   2.411   0.124  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.524   3.824   0.472  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.793   2.272  -1.376  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.900   1.955   0.973  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.642   2.419   0.889  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.743  -1.614  -2.182  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.322  -0.816  -2.039  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.098  -0.129  -3.129  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.335   2.064   0.012  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.454  -0.111   1.580  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.341  -2.631   0.909  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.547  -1.982   2.353  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.573  -2.572   1.015  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.826  -1.520  -0.324  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.320   0.103  -0.663  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.446  -1.321  -2.627  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.601  -1.600  -2.488  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.338  -2.337  -4.743  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.370  -2.800  -4.660  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.931  -1.102  -4.822  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.098  -4.029  -2.589  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.403  -3.311  -1.142  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.639  -3.689  -2.521  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.937   1.826  -3.880  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.764   0.566  -3.019  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.079   2.577  -1.614  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.894   2.915  -2.276  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.962   4.044  -1.291  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.541   3.811  -2.966  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.274   3.863   0.864  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.602   4.239   0.396  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.035   4.052   2.089  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.582   2.081   2.474  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.529  -0.252   3.808  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.387   1.023   5.595  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.277   2.490   5.163  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.123   1.092   5.849  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.221   2.269   3.624  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.690   0.644   4.037  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.546  -0.453   0.662  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.752   3.917   1.541  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.771   4.577   0.216  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.451   4.066  -0.061  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.010   2.953  -1.724  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.498   1.246  -1.629  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.705   2.477  -1.948  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.439   3.194   0.152  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   20    4   43                                             
CONECT    6   27    7    5   44                                             
CONECT    7    8    9    6                                                  
CONECT    8    7   45   46   47                                             
CONECT    9   10    7   20                                                  
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   15   50                                             
CONECT   12   11   13   14   51                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   55   56   57                                             
CONECT   15   16   11   17                                                  
CONECT   16   15                                                            
CONECT   17   18   15   58   59                                             
CONECT   18   20   17   19   60                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   21    5    9                                             
CONECT   21   20   23   22   27                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   39                                                  
CONECT   24   25   23   28                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25                                                            
CONECT   27    6   25   67   21                                             
CONECT   28   29   24   30   68                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   31   72   73                                             
CONECT   31   33   32   30   38                                             
CONECT   32   31   74                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   38   36   37                                             
CONECT   36   35   75   76   77                                             
CONECT   37   35   78   79   80                                             
CONECT   38   35   39   31                                                  
CONECT   39   23   38   81                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
   -5.2503   -0.6461   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    0.1952   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.6478   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.3854   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.1351   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5572    0.3377    1.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5401   -0.6757    0.6641 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

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(1R,2S,9S,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-(propan-2-yl)-7,8-dioxahexacyclo[13.7.1.0^{1,17}.0^{2,14}.0^{3,12}.0^{5,9}]tricosa-3(12),4,16-trien-23-yl acetate

Traditional Name

(1R,2S,9S,11R,14R,15R,19S,22R,23S)-9-hydroxy-19-isopropyl-2,6,6,11,16,22-hexamethyl-13,20-dioxo-7,8-dioxahexacyclo[13.7.1.0^{1,17}.0^{2,14}.0^{3,12}.0^{5,9}]tricosa-3(12),4,16-trien-23-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12OOC(C1=C([H])C1=C(C(=O)[C@]3([H])[C@]4([H])C(=C5C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]5([C@@]4([H])OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O7/c1-14(2)19-11-20-17(5)25-26-27(35)24-15(3)13-31(36)23(29(7,8)38-39-31)12-21(24)30(26,9)32(20,16(4)10-22(19)34)28(25)37-18(6)33/h12,14-16,19,25-26,28,36H,10-11,13H2,1-9H3/t15-,16-,19+,25+,26+,28+,30-,31+,32+/m1/s1

InChI Key

NJKPJOXZONOTJC-CAPQARSISA-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
Xylopia vielana	JEOL database	Kamperdick, C., et al, Phytochemistry 64, 811 (2003)

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	4.66	ALOGPS
logP	4.02	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.18 m³·mol⁻¹	ChemAxon
Polarizability	57.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kamperdick, C., et al. (2003). Kamperdick, C., et al, Phytochemistry 64, 811 (2003). Phytochem..

Showing NP-Card for vielanin D (NP0030907)

MOL for NP0030907 (vielanin D)

3D MOL for NP0030907 (vielanin D)

3D SDF for NP0030907 (vielanin D)

3D-SDF for NP0030907 (vielanin D)

PDB for NP0030907 (vielanin D)

3D PDB for NP0030907 (vielanin D)

SMILES for NP0030907 (vielanin D)

INCHI for NP0030907 (vielanin D)

Structure for NP0030907 (vielanin D)

3D Structure for NP0030907 (vielanin D)