NP-MRD: Showing NP-Card for Nodulisporic acid D2 (NP0005509)

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Record Information

Version

2.0

Created at

2020-12-09 02:44:27 UTC

Updated at

2021-07-15 16:52:13 UTC

NP-MRD ID

NP0005509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporic acid D2

Provided By

NPAtlas

Description

Nodulisporic acid D2 is also known as nodulispate D2. Nodulisporic acid D2 is found in Nodulisporium sp. Based on a literature review very few articles have been published on Nodulisporic acid D2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 96103  0  0  0  0            999 V2000
    9.9868   -2.1660   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.5896   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2778   -0.7420   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -0.5236   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.1301   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -0.8717    0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6284    0.1590    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.3000   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7114    0.2870    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4078   -0.4203    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938   -1.5699    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5175    0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    1.2150    1.6799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9155    2.2699    1.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7501    1.4701    1.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5626    2.1332    1.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000    1.1021    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.4024   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.5060   -1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.4096   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.1208   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -0.8480   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1555   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.8872    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.5905   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    0.2909    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250    1.1323    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4831    0.8483    1.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1399    2.1415    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7436   -0.2119    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0640    0.4122    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -0.1596   -0.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0179   -1.1373   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    0.9530   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.8295   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1263   -1.4532   -1.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9488    0.9601   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1720    2.0357   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.0748   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4442   -1.2656    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.5353   -1.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   -1.5136   -1.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6644   -0.7939   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8095    0.4421   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -1.3560   -0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -3.0644   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -2.4235    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -1.3981    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -2.4924   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.8168   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -1.6577    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.4159    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    0.4435   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    0.0692    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3749    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.1836    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.9447    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -2.4467    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.3293   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.5859    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.8040    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    2.8025    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.0298    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    0.5965    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    2.1895    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    3.1343    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.2207   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -1.9172   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    1.6668    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    1.9648    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798    2.1799    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912    3.0183    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2380    1.9889    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264    0.1942    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7656   -0.5630    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3244   -1.0656    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587   -1.9746   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -0.6313   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861   -1.5405   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023    1.9685   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    0.8641   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    0.9303   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.5841    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -2.5606   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.1445   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.3608   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6904   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.9210   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.2307   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.3181    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -1.2216    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.0251   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.3183   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.6697   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -2.4848   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.2273   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    9.9868   -2.1660   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.5896   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2778   -0.7420   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -0.5236   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.1301   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -0.8717    0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6284    0.1590    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.3000   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7114    0.2870    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.4203    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938   -1.5699    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5175    0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    1.2150    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.2699    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.4701    1.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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  6  7  1  0
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 42 95  1  0
 44 96  1  0
M  END


  Mrv1652307012118033D          

 96103  0  0  0  0            999 V2000
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    4.2938   -1.5699    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7697   -1.3981    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9349    1.8040    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6657    0.5965    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4344   -1.1445   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8162    0.2273   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 21 68  1  0  0  0  0
 24 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  1  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N([H])C6=C([H])C7=C(C([H])=C56)C5=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C7([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]34C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/m0/s1

> <INCHI_KEY>
BVXANUMPSJDELO-WOYQAOQOSA-N

> <FORMULA>
C38H51NO6

> <MOLECULAR_WEIGHT>
617.827

> <EXACT_MASS>
617.371638366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60271893472326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.0^{2,14}.0^{3,11}.0^{6,10}.0^{17,29}.0^{19,27}.0^{20,25}]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.0695228326666655

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659974932103001

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329729618347852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3678457902653287

> <JCHEM_POLAR_SURFACE_AREA>
112.01

> <JCHEM_REFRACTIVITY>
173.63480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.0^{2,14}.0^{3,11}.0^{6,10}.0^{17,29}.0^{19,27}.0^{20,25}]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    9.9868   -2.1660   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.5896   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2778   -0.7420   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -0.5236   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.1301   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -0.8717    0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6284    0.1590    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.3000   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7114    0.2870    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.4203    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938   -1.5699    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5175    0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    1.2150    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.2699    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.4701    1.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5626    2.1332    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.1021    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.4024   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.5060   -1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.4096   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.1208   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -0.8480   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1555   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.8872    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.5905   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    0.2909    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250    1.1323    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4831    0.8483    1.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1399    2.1415    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7436   -0.2119    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0640    0.4122    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -0.1596   -0.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0179   -1.1373   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    0.9530   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.8295   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1263   -1.4532   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.9601   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1720    2.0357   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.0748   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4442   -1.2656    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.5353   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -1.5136   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.7939   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8095    0.4421   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -1.3560   -0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -3.0644   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -2.4235    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -1.3981    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -2.4924   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.8168   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -1.6577    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.4159    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    0.4435   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    0.0692    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3749    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.1836    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.9447    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -2.4467    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.3293   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.5859    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.8040    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    2.8025    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.0298    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    0.5965    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    2.1895    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    3.1343    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.2207   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -1.9172   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    1.6668    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    1.9648    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798    2.1799    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912    3.0183    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2380    1.9889    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264    0.1942    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7656   -0.5630    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3244   -1.0656    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587   -1.9746   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -0.6313   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861   -1.5405   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023    1.9685   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    0.8641   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    0.9303   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.5841    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -2.5606   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.1445   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.3608   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6904   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.9210   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.2307   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.3181    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -1.2216    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.0251   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.3183   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.6697   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -2.4848   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.2273   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 18 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45  8  1  0
 43 10  1  0
 39 12  1  0
 37 15  1  0
 25 17  1  0
 35 26  1  0
 25 20  1  0
 36 22  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  5 50  1  0
  6 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 19 67  1  0
 21 68  1  0
 24 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.987  -2.166  -0.030  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.759  -1.590  -0.762  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.278  -0.742  -1.836  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.522  -0.524  -2.013  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.418  -0.130  -2.722  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.876  -0.872   0.232  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.628   0.159   0.802  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.636  -0.300  -0.359  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.711   0.287   0.707  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.408  -0.420   0.430  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.294  -1.570   1.346  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.239   0.518   0.391  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.028   1.215   1.680  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.916   2.270   1.494  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.750   1.470   1.097  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.563   2.133   1.017  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.300   1.102   0.206  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.424   0.402  -0.582  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.107  -0.506  -1.283  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.418  -0.410  -0.964  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.510  -1.121  -1.415  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.797  -0.848  -0.941  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.910   0.156  -0.013  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.813   0.887   0.455  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.555   0.591  -0.035  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.315   0.291   0.358  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.025   1.132   1.080  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.483   0.848   1.172  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.140   2.142   1.670  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.744  -0.212   2.250  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.064   0.412   0.019  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.264  -0.160  -0.926  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.018  -1.137  -1.798  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.758   0.953  -1.835  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.057  -0.830  -0.273  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.126  -1.453  -1.253  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.949   0.960  -0.323  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.172   2.036  -1.321  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.019  -0.075  -0.257  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.444  -1.266   0.475  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.368  -0.535  -1.655  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.554  -1.514  -1.648  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.664  -0.794  -1.017  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.809   0.442  -1.694  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.893  -1.356  -0.943  0.00  0.00           O+0
HETATM   46  H   UNK     0      10.358  -3.064  -0.522  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.660  -2.424   1.007  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.770  -1.398   0.068  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.212  -2.492  -1.136  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.617   0.817  -3.005  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.646  -1.658   1.018  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.293   0.416   1.686  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.863   0.444  -1.130  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.076   0.069   1.720  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.586   1.375   0.510  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.960  -1.184   2.340  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.340  -1.945   1.560  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.758  -2.447   0.991  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.561   1.329  -0.337  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.692   0.586   2.513  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.935   1.804   1.909  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.775   2.803   2.461  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.241   3.030   0.759  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.666   0.597   1.772  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.044   2.189   2.037  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.612   3.134   0.601  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.783  -1.221  -1.988  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.439  -1.917  -2.148  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.908   1.667   1.177  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.547   1.965   1.560  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.880   2.180   2.767  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.791   3.018   1.126  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.238   1.989   1.629  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.326   0.194   3.093  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.766  -0.563   2.690  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.324  -1.066   1.846  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.359  -1.975  -2.102  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.411  -0.631  -2.721  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.886  -1.541  -1.269  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.002   1.968  -1.405  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.676   0.864  -2.046  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.285   0.930  -2.810  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.404  -1.584   0.448  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.089  -2.561  -1.191  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.434  -1.145  -2.282  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.202   2.361  -1.455  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.731   1.690  -2.296  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.575   2.921  -1.031  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.634  -2.231  -0.083  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.717  -1.318   1.531  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.311  -1.222   0.483  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.510  -1.025  -2.095  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.684   0.318  -2.288  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.794  -1.670  -2.725  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.294  -2.485  -1.235  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.816   0.227  -2.673  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    6   49                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   50                                                       
CONECT    6    2    7    8   51                                             
CONECT    7    6   52                                                       
CONECT    8    6    9   45   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   12   43                                             
CONECT   11   10   56   57   58                                             
CONECT   12   10   13   39   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   16   37   64                                             
CONECT   16   15   17   65   66                                             
CONECT   17   16   18   25                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   68                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   17   20                                                  
CONECT   26   23   27   35                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74   75   76                                             
CONECT   31   28   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   80   81   82                                             
CONECT   35   32   36   26   83                                             
CONECT   36   35   22   84   85                                             
CONECT   37   18   38   39   15                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   40   41   12                                             
CONECT   40   39   89   90   91                                             
CONECT   41   39   42   92   93                                             
CONECT   42   41   43   94   95                                             
CONECT   43   42   44   45   10                                             
CONECT   44   43   96                                                       
CONECT   45   43    8                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   24                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  206    0
END

RDKit          3D

96103  0  0  0  0  0  0  0  0999 V2000
    9.9868   -2.1660   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.5896   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2778   -0.7420   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -0.5236   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.1301   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   -0.8717    0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6284    0.1590    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.3000   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7114    0.2870    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.4203    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938   -1.5699    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5175    0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    1.2150    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.2699    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.4701    1.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5626    2.1332    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.1021    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.4024   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.5060   -1.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.4096   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.1208   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -0.8480   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1555   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.8872    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.5905   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    0.2909    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250    1.1323    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4831    0.8483    1.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1399    2.1415    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7436   -0.2119    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0640    0.4122    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -0.1596   -0.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0179   -1.1373   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575    0.9530   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.8295   -0.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1263   -1.4532   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.9601   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1720    2.0357   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.0748   -0.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4442   -1.2656    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.5353   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -1.5136   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.7939   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8095    0.4421   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -1.3560   -0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -3.0644   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -2.4235    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -1.3981    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -2.4924   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.8168   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -1.6577    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.4159    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    0.4435   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    0.0692    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.3749    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.1836    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.9447    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -2.4467    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.3293   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.5859    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.8040    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    2.8025    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.0298    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    0.5965    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    2.1895    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    3.1343    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.2207   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -1.9172   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    1.6668    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    1.9648    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8798    2.1799    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912    3.0183    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2380    1.9889    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264    0.1942    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7656   -0.5630    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3244   -1.0656    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587   -1.9746   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -0.6313   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861   -1.5405   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023    1.9685   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    0.8641   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    0.9303   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.5841    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -2.5606   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.1445   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.3608   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6904   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.9210   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.2307   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.3181    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -1.2216    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.0251   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.3183   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.6697   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -2.4848   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    0.2273   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 32 35  1  0
 35 36  1  0
 18 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45  8  1  0
 43 10  1  0
 39 12  1  0
 37 15  1  0
 25 17  1  0
 35 26  1  0
 25 20  1  0
 36 22  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  5 50  1  0
  6 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 19 67  1  0
 21 68  1  0
 24 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Nodulispate D2	Generator
Nodulispic acid D2	Generator
(2S,3R)-3-Hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.0,.0,.0,.0,.0,.0,]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylpropanoate	Generator

Chemical Formula

C₃₈H₅₁NO₆

Average Mass

617.8270 Da

Monoisotopic Mass

617.37164 Da

IUPAC Name

(2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.0^{2,14}.0^{3,11}.0^{6,10}.0^{17,29}.0^{19,27}.0^{20,25}]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H](O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4CC5=C(NC6=CC7=C(C=C56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1)C(O)=O

InChI Identifier

InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/m0/s1

InChI Key

BVXANUMPSJDELO-WOYQAOQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nodulisporium sp.	NPAtlas	15387649

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	6.07	ALOGPS
logP	6.07	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.63 m³·mol⁻¹	ChemAxon
Polarizability	73.6 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014714

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9642520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11467686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nodulisporic acid D2 (NP0005509)

MOL for NP0005509 (Nodulisporic acid D2)

3D MOL for NP0005509 (Nodulisporic acid D2)

3D SDF for NP0005509 (Nodulisporic acid D2)

3D-SDF for NP0005509 (Nodulisporic acid D2)

PDB for NP0005509 (Nodulisporic acid D2)

3D PDB for NP0005509 (Nodulisporic acid D2)

SMILES for NP0005509 (Nodulisporic acid D2)

INCHI for NP0005509 (Nodulisporic acid D2)

Structure for NP0005509 (Nodulisporic acid D2)

3D Structure for NP0005509 (Nodulisporic acid D2)