NP-MRD: Showing NP-Card for phomachalasin A (NP0040214)

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Record Information

Version

2.0

Created at

2021-06-20 22:26:22 UTC

Updated at

2021-06-30 00:14:00 UTC

NP-MRD ID

NP0040214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phomachalasin A

Provided By

JEOL Database JEOL Logo

Description

phomachalasin A is found in Phoma exigua var. exigua. phomachalasin A was first documented in 2011 (Evidente, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100263D          

 95100  0  0  0  0            999 V2000
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   -4.6097    4.0665   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100263D          

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 10 62  1  0  0  0  0
 47 92  1  1  0  0  0
 46 91  1  1  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 49 93  1  0  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 45 90  1  0  0  0  0
 43 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@@]2(C(=O)N([H])[H])C3=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]4([H])[C@]([H])(O[H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])[C@@]5([H])[C@@]([H])(N([H])C(=O)[C@@]45OC(=O)\C([H])=C3\[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(OC([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8-,17-16-/t19-,20-,24-,25-,29-,30+,31+,32+,33-,34+,37+,38+/m0/s1

> <INCHI_KEY>
ZYWWYGXERSNBPU-CEMHVLILSA-N

> <FORMULA>
C38H46N2O9

> <MOLECULAR_WEIGHT>
674.791

> <EXACT_MASS>
674.320331069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.56009379336476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,7S,8S,9R,10R,11R,17R,19Z,21S,22S,24R,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.0^{1,25}.0^{6,12}.0^{7,10}]octacosa-4,6(12),19-triene-7-carboxamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.661886142999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.414249394824228

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65852721290332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3284351306410898

> <JCHEM_POLAR_SURFACE_AREA>
185.47999999999996

> <JCHEM_REFRACTIVITY>
181.55349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,7S,8S,9R,10R,11R,17R,19Z,21S,22S,24R,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.0^{1,25}.0^{6,12}.0^{7,10}]octacosa-4,6(12),19-triene-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -6.1493    1.5352   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287    1.7873   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.1429   -1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6097    4.0665   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    3.1670   -1.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4136    4.4561   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    5.5687   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    5.8776   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    5.6508    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0080    6.1207    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    6.3658   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    6.0182   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    4.5263   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7512    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    4.3282    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    2.2621    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    1.3432   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.5099   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.7284   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.8235   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8018   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    1.8686   -2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    1.8678   -2.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1717    1.7586   -3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    2.6064   -4.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.5068   -3.8498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.3759   -2.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5241   -1.5796   -3.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.3251   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -0.7277   -5.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.5614   -5.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.0047   -4.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -1.6092   -3.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.7680   -3.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.5266   -1.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8119    0.7150   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1400    0.9585    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.0329    0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2551   -0.6832   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -0.1416   -0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.6080   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.9667    0.4424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5424   -0.7313   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.5363    1.9253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8689    0.3010    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.1544    1.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4180    1.6600    1.8038 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8314    1.9230    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    2.4837    3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737    2.3084   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445    0.5700   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899    3.4701   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    3.7345    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    3.1934   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    4.4843   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    6.3877   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    5.2954    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    6.9270   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    4.5716    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    5.9577    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    5.5781    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.1901    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    7.4520   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    6.1296   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    6.3951    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    6.5793   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    4.0861   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    4.4355   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.3940   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    1.7989   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    0.2680   -4.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.8013   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.1731   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -2.2353   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.3970   -5.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.0964   -6.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.8873   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.9626   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -2.2531   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.0170   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -0.2420   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.1352    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    1.8842    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    1.0039    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.6301    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -0.5193   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -2.0280    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    0.2121    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.3950    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.2394    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -0.4175    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.0167    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    2.6411    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    3.4481    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    1.7948    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 20 19  1  0
 36 35  1  0
 19 18  2  0
 18 17  1  0
 33 34  2  0
 16 14  1  0
 36  2  1  0
 14 15  2  0
 34 29  1  0
 14 13  1  0
 23  5  1  0
 13 12  1  0
 29 30  2  0
 12 11  1  0
 11  9  1  0
 30 31  1  0
  2  1  2  3
  5  3  1  0
 36 37  1  0
 29 28  1  0
  3  4  1  0
 27 28  1  0
  9 10  1  0
 16 17  2  0
 35 27  1  0
  5  6  1  0
 27 26  1  0
 17 38  1  0
 46 47  1  0
 47 16  1  0
 46 38  1  0
  6  7  2  0
 26 24  1  0
  7  8  1  0
 24 23  1  0
 38 42  1  0
 42 44  1  0
 44 46  1  0
  8  9  1  0
 38 39  1  6
  3  2  1  0
 39 41  2  0
 23 22  1  6
 39 40  1  0
 23 35  1  0
 47 48  1  0
 24 25  2  0
 48 49  1  0
 31 32  2  0
 44 45  1  0
 22 20  1  0
 42 43  1  0
 42 87  1  1
 20 21  2  0
 44 89  1  1
 36 81  1  1
  5 54  1  1
  3 52  1  6
 35 80  1  1
 27 72  1  1
 26 71  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 30 75  1  0
 28 73  1  0
 28 74  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  1
 19 70  1  0
 18 69  1  0
 13 67  1  0
 13 68  1  0
 12 65  1  0
 12 66  1  0
 11 63  1  0
 11 64  1  0
  1 50  1  0
  1 51  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
  4 53  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 47 92  1  1
 46 91  1  1
 40 85  1  0
 40 86  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 45 90  1  0
 43 88  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.149   1.535  -0.791  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.829   1.787  -0.840  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.316   3.143  -1.285  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.610   4.066  -0.235  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.803   3.167  -1.622  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.414   4.456  -2.343  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.875   5.569  -1.817  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.594   5.878  -0.375  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.134   5.651   0.075  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.008   6.121   1.529  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.886   6.366  -0.837  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364   6.018  -0.592  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.682   4.526  -0.781  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.786   3.751   0.522  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.830   4.328   1.610  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.916   2.262   0.511  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.734   1.343  -0.456  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.433   1.510  -1.858  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.257   1.728  -2.465  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.061   1.823  -1.810  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.245   1.802  -0.603  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.006   1.869  -2.775  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.403   1.868  -2.387  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.172   1.759  -3.721  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.298   2.606  -4.591  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.713   0.507  -3.850  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.390  -0.376  -2.777  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.524  -1.580  -3.206  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.166  -1.325  -3.816  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.030  -0.728  -5.077  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.231  -0.561  -5.657  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.371  -1.005  -4.992  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.251  -1.609  -3.744  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.009  -1.768  -3.161  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.790   0.527  -1.667  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.812   0.715  -0.513  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.140   0.959   0.845  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.047  -0.033   0.090  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.255  -0.683  -0.687  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.485  -0.142  -0.404  0.00  0.00           N+0
HETATM   41  O   UNK     0       4.188  -1.608  -1.496  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.842  -0.967   0.442  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.542  -0.731  -0.144  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.940  -0.536   1.925  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.869   0.301   2.406  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.277   0.154   1.624  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.418   1.660   1.804  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.831   1.923   1.871  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.204   2.484   3.126  0.00  0.00           C+0
HETATM   50  H   UNK     0      -6.874   2.308  -1.037  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.545   0.570  -0.491  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.890   3.470  -2.162  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.188   3.735   0.575  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.244   3.193  -0.683  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.596   4.484  -3.416  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.664   6.388  -2.506  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.260   5.295   0.273  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.872   6.927  -0.207  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.054   4.572   0.046  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.993   5.958   1.931  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.710   5.578   2.172  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.229   7.190   1.619  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.761   7.452  -0.740  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.677   6.130  -1.887  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.688   6.395   0.383  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.946   6.579  -1.335  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.925   4.086  -1.427  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.658   4.436  -1.273  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.301   1.394  -2.511  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.232   1.799  -3.549  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.260   0.268  -4.668  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.348  -0.801  -2.453  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.092  -2.173  -3.937  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.408  -2.235  -2.333  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.904  -0.397  -5.632  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.318  -0.096  -6.636  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.351  -0.887  -5.446  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.137  -1.963  -3.221  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.074  -2.253  -2.189  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.914   0.017  -1.255  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.337  -0.242  -0.380  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.458   0.135   1.086  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.565   1.884   0.891  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.892   1.004   1.641  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.611   0.630   0.247  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.298  -0.519  -0.873  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.093  -2.028   0.317  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.344   0.212   0.049  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.054  -1.395   2.598  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.065  -0.239   2.293  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.113  -0.418   2.049  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.877   2.017   2.688  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.285   2.641   3.123  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.712   3.448   3.282  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.954   1.795   3.939  0.00  0.00           H+0
CONECT    1    2   50   51                                                  
CONECT    2   36    1    3                                                  
CONECT    3    5    4    2   52                                             
CONECT    4    3   53                                                       
CONECT    5   23    3    6   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8   56                                                  
CONECT    8    7    9   57   58                                             
CONECT    9   11   10    8   59                                             
CONECT   10    9   60   61   62                                             
CONECT   11   12    9   63   64                                             
CONECT   12   13   11   65   66                                             
CONECT   13   14   12   67   68                                             
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   17   47                                                  
CONECT   17   18   16   38                                                  
CONECT   18   19   17   69                                                  
CONECT   19   20   18   70                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23    5   24   22   35                                             
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24   71                                                  
CONECT   27   28   35   26   72                                             
CONECT   28   29   27   73   74                                             
CONECT   29   34   30   28                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   33   31   77                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   29   79                                                  
CONECT   35   36   27   23   80                                             
CONECT   36   35    2   37   81                                             
CONECT   37   36   82   83   84                                             
CONECT   38   17   46   42   39                                             
CONECT   39   38   41   40                                                  
CONECT   40   39   85   86                                                  
CONECT   41   39                                                            
CONECT   42   38   44   43   87                                             
CONECT   43   42   88                                                       
CONECT   44   42   46   45   89                                             
CONECT   45   44   90                                                       
CONECT   46   47   38   44   91                                             
CONECT   47   46   16   48   92                                             
CONECT   48   47   49                                                       
CONECT   49   48   93   94   95                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   49                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  200    0
END

RDKit          3D

95100  0  0  0  0  0  0  0  0999 V2000
   -6.1493    1.5352   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287    1.7873   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.1429   -1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6097    4.0665   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    3.1670   -1.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4136    4.4561   -2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    5.5687   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    5.8776   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    5.6508    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0080    6.1207    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    6.3658   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    6.0182   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    4.5263   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7512    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    4.3282    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    2.2621    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    1.3432   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.5099   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.7284   -2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.8235   -1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8018   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    1.8686   -2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    1.8678   -2.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1717    1.7586   -3.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    2.6064   -4.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.5068   -3.8498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.3759   -2.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5241   -1.5796   -3.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.3251   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -0.7277   -5.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.5614   -5.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.0047   -4.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -1.6092   -3.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.7680   -3.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.5266   -1.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8119    0.7150   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1400    0.9585    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.0329    0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2551   -0.6832   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -0.1416   -0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.6080   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.9667    0.4424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5424   -0.7313   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.5363    1.9253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8689    0.3010    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.1544    1.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4180    1.6600    1.8038 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8314    1.9230    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    2.4837    3.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737    2.3084   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445    0.5700   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899    3.4701   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    3.7345    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    3.1934   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    4.4843   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    6.3877   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    5.2954    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    6.9270   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    4.5716    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    5.9577    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    5.5781    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.1901    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    7.4520   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    6.1296   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    6.3951    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    6.5793   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    4.0861   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    4.4355   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.3940   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    1.7989   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    0.2680   -4.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.8013   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.1731   -3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -2.2353   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.3970   -5.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.0964   -6.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.8873   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.9626   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -2.2531   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.0170   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -0.2420   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.1352    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    1.8842    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    1.0039    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.6301    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977   -0.5193   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -2.0280    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    0.2121    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.3950    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.2394    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -0.4175    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.0167    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    2.6411    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    3.4481    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    1.7948    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 20 19  1  0
 36 35  1  0
 19 18  2  0
 18 17  1  0
 33 34  2  0
 16 14  1  0
 36  2  1  0
 14 15  2  0
 34 29  1  0
 14 13  1  0
 23  5  1  0
 13 12  1  0
 29 30  2  0
 12 11  1  0
 11  9  1  0
 30 31  1  0
  2  1  2  3
  5  3  1  0
 36 37  1  0
 29 28  1  0
  3  4  1  0
 27 28  1  0
  9 10  1  0
 16 17  2  0
 35 27  1  0
  5  6  1  0
 27 26  1  0
 17 38  1  0
 46 47  1  0
 47 16  1  0
 46 38  1  0
  6  7  2  0
 26 24  1  0
  7  8  1  0
 24 23  1  0
 38 42  1  0
 42 44  1  0
 44 46  1  0
  8  9  1  0
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  3  2  1  0
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 48 49  1  0
 31 32  2  0
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 22 20  1  0
 42 43  1  0
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  5 54  1  1
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  6 55  1  0
  7 56  1  0
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  9 59  1  1
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  1 50  1  0
  1 51  1  0
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  4 53  1  0
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 43 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₂O₉

Average Mass

674.7910 Da

Monoisotopic Mass

674.32033 Da

IUPAC Name

(1S,4Z,7S,8S,9R,10R,11R,17R,19Z,21S,22S,24R,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.0^{1,25}.0^{6,12}.0^{7,10}]octacosa-4,6(12),19-triene-7-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[H])[C@@]2(C(=O)N([H])[H])C3=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]4([H])[C@]([H])(O[H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])[C@@]5([H])[C@@]([H])(N([H])C(=O)[C@@]45OC(=O)\C([H])=C3\[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(OC([H])([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8-,17-16-/t19-,20-,24-,25-,29-,30+,31+,32+,33-,34+,37+,38+/m0/s1

InChI Key

ZYWWYGXERSNBPU-CEMHVLILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Boeremia exigua var. exigua	JEOL database	Evidente, A., et al, Tetrahedron 67, 1557 (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	2.52	ALOGPS
logP	1.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	181.55 m³·mol⁻¹	ChemAxon
Polarizability	69.56 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

Evidente, A., et al. (2011). Evidente, A., et al, Tetrahedron 67, 1557 (2011).. Tetrahedron.

Showing NP-Card for phomachalasin A (NP0040214)

MOL for NP0040214 (phomachalasin A)

3D MOL for NP0040214 (phomachalasin A)

3D SDF for NP0040214 (phomachalasin A)

3D-SDF for NP0040214 (phomachalasin A)

PDB for NP0040214 (phomachalasin A)

3D PDB for NP0040214 (phomachalasin A)

SMILES for NP0040214 (phomachalasin A)

INCHI for NP0040214 (phomachalasin A)

Structure for NP0040214 (phomachalasin A)

3D Structure for NP0040214 (phomachalasin A)