NP-MRD: Showing NP-Card for Pseudallicin A (NP0016785)

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Record Information

Version

2.0

Created at

2021-01-06 01:40:53 UTC

Updated at

2021-07-15 17:23:41 UTC

NP-MRD ID

NP0016785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudallicin A

Provided By

NPAtlas

Description

Pseudallicin A is found in Pseudallescheria. Based on a literature review very few articles have been published on Pseudallicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

 93 96  0  0  0  0            999 V2000
    7.1488    1.2980    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.5807    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.1160    2.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9566   -0.5492    1.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6775   -0.4293    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2143   -0.5979    0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142    0.4066    0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6422    1.6849    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.1156    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.9911    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.0405   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.9331   -1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0475    0.8538   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9554   -0.2369    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.0411    0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2542    2.0432    2.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6746    1.6456    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.2248    2.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.7711    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309    3.1610    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    3.5738    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2120   -0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1904    0.1415   -1.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4309   -0.2606   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -1.0724   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -0.3443   -1.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7077   -0.2375   -0.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8420   -1.1091   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3855   -2.0724   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -2.3619    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4856   -2.8992   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.8437   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7354    0.4693   -0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6510   -0.9637   -0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7960   -1.1532   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -1.8370    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6356   -0.9003   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -0.9733   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -0.0488   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872   -1.9612   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.4124   -0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4508    1.4026    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -1.0312    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.4922    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.5979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2798    2.3823    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.8073   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9358   -0.0657    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7291    2.9301    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.4759    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    3.1194    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    1.4015    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    4.6707    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    3.1185   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856    3.3700    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    2.4223   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.5651   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -0.6086   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -1.1457   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -0.9325   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359    0.7933   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468   -0.6050    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930   -0.9245   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3785   -3.2884    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -1.5605    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -2.5383    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0253   -2.4214   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1514   -3.9308   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    0.9174   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.7336    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.1309   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -0.1835   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.6572   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.8435   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.5720    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -2.5479    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.1772   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    0.2218   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829    0.8544   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6189   -0.5374   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -1.9266    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -2.9586   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7707   -1.7781   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107233D          

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M  END
> <DATABASE_ID>
NP0016785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)OC([H])([H])[C@@]1(O[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]1(O[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]12O[C@@](\C([H])=C(\[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C1([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O9/c1-21(2)10-9-15-30(6)24-18-32(43-30,16-13-23(24)5)19-26(36)29(37)41-20-33(38)17-14-25(35)28(40-8)34(33,39)31(7)27(42-31)12-11-22(3)4/h9-11,15,24,26-28,36,38-39H,5,12-14,16-20H2,1-4,6-8H3/b15-9-/t24-,26+,27-,28+,30+,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
QEGNHMSZFBUCGF-XPQHKSOSSA-N

> <FORMULA>
C34H50O9

> <MOLECULAR_WEIGHT>
602.765

> <EXACT_MASS>
602.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.88313978742829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3S)-1,2-dihydroxy-3-methoxy-2-[(2S,3S)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexyl]methyl (2R)-2-hydroxy-3-[(1S,5S,7R)-7-methyl-2-methylidene-7-[(1Z)-4-methylpenta-1,3-dien-1-yl]-6-oxabicyclo[3.2.1]octan-5-yl]propanoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.2863078933333325

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.586552452573216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.450769822897742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.75132753598877

> <JCHEM_POLAR_SURFACE_AREA>
135.05

> <JCHEM_REFRACTIVITY>
163.83360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3S)-1,2-dihydroxy-3-methoxy-2-[(2S,3S)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexyl]methyl (2R)-2-hydroxy-3-[(1S,5S,7R)-7-methyl-2-methylidene-7-[(1Z)-4-methylpenta-1,3-dien-1-yl]-6-oxabicyclo[3.2.1]octan-5-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.1488    1.2980    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.5807    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.1160    2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5492    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.4293    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2143   -0.5979    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.4066    0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6422    1.6849    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.1156    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.9911    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.0405   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.9331   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.8538   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9554   -0.2369    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.0411    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    2.0432    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6456    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.2248    2.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.7711    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309    3.1610    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    3.5738    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2120   -0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2314    2.3345   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.1415   -1.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4309   -0.2606   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -1.0724   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -0.3443   -1.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7077   -0.2375   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   -1.1091   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3855   -2.0724   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -2.3619    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4856   -2.8992   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.8437   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    0.4693   -0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6510   -0.9637   -0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7960   -1.1532   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -1.8370    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308   -1.7990   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -0.9003   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -0.9733   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -0.0488   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872   -1.9612   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.4124   -0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    1.8119    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.4026    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -1.0312    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.4922    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.5979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    0.0646    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.4480   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.6056    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.2612    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.3823    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.8073   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    0.0213   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -0.0657    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.9196    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.9301    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.4759    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    3.1194    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    1.4015    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    4.6707    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    3.1185   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856    3.3700    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    2.4223   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.5651   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -0.6086   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -1.1457   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -0.9325   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359    0.7933   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468   -0.6050    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930   -0.9245   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3785   -3.2884    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -1.5605    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -2.5383    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2221   -3.0498    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0253   -2.4214   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1514   -3.9308   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    0.9174   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.7336    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.1309   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -0.1835   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.6572   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.8435   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.5720    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -2.5479    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.1772   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    0.2218   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829    0.8544   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6189   -0.5374   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -1.9266    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -2.9586   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7707   -1.7781   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  1
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 35 43  1  0
 34  2  1  0
 43  5  1  0
 22 13  1  0
 27 24  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  1
  8 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  6
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.149   1.298   1.593  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.109   0.581   1.241  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.311  -0.116   2.267  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -0.549   1.837  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.678  -0.429   0.366  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.214  -0.598   0.042  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.314   0.407   0.692  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.642   1.685   0.307  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.067   0.116   0.145  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.604  -0.991   0.381  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.737   1.040  -0.604  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.026   0.933  -1.179  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.047   0.854  -0.081  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.955  -0.237   0.704  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.565   2.041   0.820  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.254   2.043   2.149  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.675   1.646   1.941  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.312   1.225   2.861  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.300   1.771   0.594  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.431   3.161   0.393  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.743   3.574   0.376  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.454   1.212  -0.523  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.231   2.334  -1.371  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.190   0.142  -1.260  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.431  -0.261  -2.558  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.446  -1.072  -0.520  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.504  -0.344  -1.235  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.708  -0.238  -0.423  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.842  -1.109  -0.966  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.386  -2.072  -0.244  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.924  -2.362   1.138  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.486  -2.899  -0.803  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.240   0.844  -0.223  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.735   0.469  -0.185  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.651  -0.964  -0.611  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.796  -1.153  -2.117  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.630  -1.837   0.052  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.931  -1.799  -0.135  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.636  -0.900  -1.019  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.944  -0.973  -1.113  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.685  -0.049  -2.024  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.687  -1.961  -0.328  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.370  -1.412  -0.305  0.00  0.00           O+0
HETATM   44  H   UNK     0       7.740   1.812   0.850  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.451   1.403   2.618  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.892  -1.031   2.566  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.248   0.492   3.208  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.753  -1.598   2.178  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.194   0.065   2.394  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.130  -0.448  -1.072  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.874  -1.606   0.275  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.226   0.261   1.781  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.280   2.382   0.914  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.152   1.807  -1.813  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.949   0.021  -1.813  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.936  -0.066   1.669  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.479   1.920   0.991  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.729   2.930   0.213  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.725   1.476   2.903  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.276   3.119   2.492  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.300   1.401   0.683  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.736   4.671   0.213  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.276   3.119  -0.505  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.286   3.370   1.321  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.960   2.422  -2.025  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.834   0.565  -2.950  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.184  -0.609  -3.334  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.802  -1.146  -2.400  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.794  -0.933  -2.200  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.136   0.793  -0.309  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.547  -0.605   0.598  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.193  -0.925  -1.954  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.379  -3.288   1.517  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.198  -1.561   1.855  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.815  -2.538   1.178  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.222  -3.050   0.037  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.025  -2.421  -1.629  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.151  -3.931  -1.069  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.921   0.917  -1.262  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.053   1.734   0.384  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.311   1.131  -0.842  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.957  -0.184  -2.586  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.881  -1.657  -2.559  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.622  -1.843  -2.379  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.226  -2.572   0.758  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.503  -2.548   0.464  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.110  -0.177  -1.595  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.072   0.222  -2.912  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.983   0.854  -1.440  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.619  -0.537  -2.364  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.419  -1.927   0.757  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.486  -2.959  -0.773  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.771  -1.778  -0.402  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   33   43                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8    9   52                                             
CONECT    8    7   53                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   15   22                                             
CONECT   14   13   56                                                       
CONECT   15   13   16   57   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   62   63   64                                             
CONECT   22   19   23   24   13                                             
CONECT   23   22   65                                                       
CONECT   24   22   25   26   27                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27                                                       
CONECT   27   26   28   24   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   30   72                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33    5   34   79   80                                             
CONECT   34   33   35    2   81                                             
CONECT   35   34   36   37   43                                             
CONECT   36   35   82   83   84                                             
CONECT   37   35   38   85                                                  
CONECT   38   37   39   86                                                  
CONECT   39   38   40   87                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   88   89   90                                             
CONECT   42   40   91   92   93                                             
CONECT   43   35    5                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
    7.1488    1.2980    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.5807    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.1160    2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5492    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.4293    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2143   -0.5979    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.4066    0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6422    1.6849    0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.1156    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.9911    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.0405   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.9331   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.8538   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9554   -0.2369    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.0411    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    2.0432    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6456    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.2248    2.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.7711    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309    3.1610    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    3.5738    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.2120   -0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2314    2.3345   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.1415   -1.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4309   -0.2606   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -1.0724   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -0.3443   -1.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7077   -0.2375   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   -1.1091   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3855   -2.0724   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -2.3619    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4856   -2.8992   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.8437   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    0.4693   -0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6510   -0.9637   -0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7960   -1.1532   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -1.8370    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308   -1.7990   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -0.9003   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439   -0.9733   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -0.0488   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872   -1.9612   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.4124   -0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    1.8119    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.4026    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -1.0312    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.4922    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.5979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    0.0646    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.4480   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.6056    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.2612    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.3823    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.8073   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    0.0213   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -0.0657    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.9196    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.9301    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.4759    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    3.1194    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    1.4015    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    4.6707    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    3.1185   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856    3.3700    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    2.4223   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.5651   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -0.6086   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -1.1457   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -0.9325   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359    0.7933   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468   -0.6050    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930   -0.9245   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3785   -3.2884    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -1.5605    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -2.5383    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2221   -3.0498    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0253   -2.4214   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1514   -3.9308   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    0.9174   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.7336    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.1309   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -0.1835   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.6572   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.8435   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -2.5720    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -2.5479    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.1772   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    0.2218   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829    0.8544   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6189   -0.5374   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195   -1.9266    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -2.9586   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7707   -1.7781   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  1
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 35 43  1  0
 34  2  1  0
 43  5  1  0
 22 13  1  0
 27 24  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  1
  8 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 19 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  6
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(1S,2R,3S)-1,2-Dihydroxy-3-methoxy-2-[(2S,3S)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexyl]methyl (2R)-2-hydroxy-3-[(1S,5S,7R)-7-methyl-2-methylidene-7-(4-methylpenta-1,3-dien-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoic acid	Generator

Chemical Formula

C₃₄H₅₀O₉

Average Mass

602.7650 Da

Monoisotopic Mass

602.34548 Da

IUPAC Name

[(1S,2R,3S)-1,2-dihydroxy-3-methoxy-2-[(2S,3S)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexyl]methyl (2R)-2-hydroxy-3-[(1S,5S,7R)-7-methyl-2-methylidene-7-[(1Z)-4-methylpenta-1,3-dien-1-yl]-6-oxabicyclo[3.2.1]octan-5-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C(=O)CC[C@](O)(COC(=O)[C@H](O)C[C@@]23C[C@@H](C(=C)CC2)[C@](C)(O3)C=CC=C(C)C)[C@@]1(O)[C@@]1(C)O[C@H]1CC=C(C)C

InChI Identifier

InChI=1S/C34H50O9/c1-21(2)10-9-15-30(6)24-18-32(43-30,16-13-23(24)5)19-26(36)29(37)41-20-33(38)17-14-25(35)28(40-8)34(33,39)31(7)27(42-31)12-11-22(3)4/h9-11,15,24,26-28,36,38-39H,5,12-14,16-20H2,1-4,6-8H3/t24-,26+,27-,28+,30+,31-,32-,33-,34-/m0/s1

InChI Key

QEGNHMSZFBUCGF-XPQHKSOSSA-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, 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, 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, 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
Pseudallescheria	NPAtlas	28708403

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.43	ALOGPS
logP	3.29	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.83 m³·mol⁻¹	ChemAxon
Polarizability	67.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023837

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudallicin A (NP0016785)

MOL for NP0016785 (Pseudallicin A)

3D MOL for NP0016785 (Pseudallicin A)

3D SDF for NP0016785 (Pseudallicin A)

3D-SDF for NP0016785 (Pseudallicin A)

PDB for NP0016785 (Pseudallicin A)

3D PDB for NP0016785 (Pseudallicin A)

SMILES for NP0016785 (Pseudallicin A)

INCHI for NP0016785 (Pseudallicin A)

Structure for NP0016785 (Pseudallicin A)

3D Structure for NP0016785 (Pseudallicin A)