NP-MRD: Showing NP-Card for L681512-2 (NP0003146)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:14 UTC

Updated at

2021-07-15 16:45:38 UTC

NP-MRD ID

NP0003146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L681512-2

Provided By

NPAtlas

Description

[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. L681512-2 is found in Fusarium and Fusarium sp. FO-6651. Based on a literature review very few articles have been published on [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 93 96  0  0  0  0            999 V2000
    7.6477   -0.2609    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    0.4045    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.1220   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5055   -0.3965   -0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7554   -0.9432   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    0.0543   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.5227   -1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930   -2.6866   -0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0559   -2.8790    0.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3138   -1.8090   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930   -1.3023    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.0577    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.9230   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0413    2.0105    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2357   -1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197   -0.5704   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.3774   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.3022   -4.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.5450   -4.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.6924   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6163   -0.1228    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.3883    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3543    0.7472    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6589    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3538    1.9811    0.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8097    3.2408    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.9514    0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5560    1.2193    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597    1.6968   -0.1012 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.7197    0.5971   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    2.7782    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    2.2952   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.4562    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6819   -1.3122   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -0.8621    1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -0.7624    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0925   -1.8555    1.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6397   -2.2039    1.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1215    1.6365    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0936    2.8295    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.9605    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323   -1.1643    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    0.1025    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.6258   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.0454   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.1715    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.5508    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.8102   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.3068   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0873   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.0338   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.9834   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -3.6034   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.4730    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -3.8759    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.9357    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.1469   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.3302   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.7299   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.0156   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.7037   -5.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -2.1644   -4.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.7279   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.9453    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.6436    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.2390    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.8628    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.3257    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.4359    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4829   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.4558    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8801    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    3.6020    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    1.1386   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    1.9834   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -1.3560   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.8198   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -2.3038   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089   -0.8970    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.0900    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -1.8735    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.1770   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -2.7350    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.6003    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.2576    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2378    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.4699    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    2.7266   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    2.9848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    3.7315    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    1.1777    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    2.1275    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    2.8795    3.0595 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  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  2  0  0  0  0
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 29 32  1  0  0  0  0
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  2 39  1  0  0  0  0
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 20  7  1  0  0  0  0
 36 22  1  0  0  0  0
 20 10  1  0  0  0  0
 38 11  1  0  0  0  0
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 32 75  1  0  0  0  0
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 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.6477   -0.2609    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    0.4045    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.1220   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.3965   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.9432   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    0.0543   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.5227   -1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930   -2.6866   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.8790    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.8090   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930   -1.3023    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.0577    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.9230   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0413    2.0105    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2357   -1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197   -0.5704   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.3774   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.3022   -4.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.5450   -4.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.6924   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6163   -0.1228    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.3883    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3543    0.7472    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6589    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.9811    0.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8097    3.2408    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.9514    0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5560    1.2193    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597    1.6968   -0.1012 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.7197    0.5971   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    2.7782    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    2.2952   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6819   -1.3122   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -0.8621    1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -0.7624    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0925   -1.8555    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.2039    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    1.6365    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0936    2.8295    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.9605    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323   -1.1643    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    0.1025    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.6258   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.0454   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.1715    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.5508    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.8102   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.3068   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117073D          

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M  END
> <DATABASE_ID>
NP0003146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C([H])([H])C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h17,19,22-25,27-29,34-35H,3,10-16H2,1-2,4-9H3,(H,36,37,38)/t19-,22+,23-,24+,25-,27+,28-,29-,31-,32+/m0/s1

> <INCHI_KEY>
QJFKUMZUKRAOFV-DFUORFJESA-N

> <FORMULA>
C32H52O8S

> <MOLECULAR_WEIGHT>
596.82

> <EXACT_MASS>
596.338289808

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49235797335365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,5R,7R,11S,14R,15R,16R,17R)-16-(acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
3.564901946777696

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.44335847234845

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.498538970451583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1986900675558134

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
156.77350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5R,7R,11S,14R,15R,16R,17R)-16-(acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.6477   -0.2609    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    0.4045    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.1220   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.3965   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.9432   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    0.0543   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.5227   -1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930   -2.6866   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.8790    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.8090   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930   -1.3023    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.0577    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.9230   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0413    2.0105    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2357   -1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197   -0.5704   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.3774   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.3022   -4.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.5450   -4.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.6924   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6163   -0.1228    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.3883    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3543    0.7472    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6589    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.9811    0.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8097    3.2408    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.9514    0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5560    1.2193    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597    1.6968   -0.1012 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.7197    0.5971   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    2.7782    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    2.2952   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.4562    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6819   -1.3122   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -0.8621    1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -0.7624    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0925   -1.8555    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.2039    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    1.6365    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0936    2.8295    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.9605    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323   -1.1643    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    0.1025    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.6258   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.0454   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.1715    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.5508    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.8102   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.3068   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0873   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.0338   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.9834   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -3.6034   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.4730    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -3.8759    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.9357    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.1469   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.3302   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.7299   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.0156   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.7037   -5.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -2.1644   -4.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.7279   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.9453    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.6436    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.2390    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.8628    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.3257    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.4359    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4829   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.4558    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8801    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    3.6020    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    1.1386   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    1.9834   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -1.3560   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.8198   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -2.3038   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089   -0.8970    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.0900    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -1.8735    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.1770   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -2.7350    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.6003    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.2576    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2378    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.4699    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    2.7266   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    2.9848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    3.7315    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    1.1777    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    2.1275    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    2.8795    3.0595 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  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  1
 12 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
 39 41  1  0
 20  7  1  0
 36 22  1  0
 20 10  1  0
 38 11  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
 13 58  1  6
 14 59  1  0
 15 60  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 27 74  1  6
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  1
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  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       7.648  -0.261   1.263  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.612   0.405   0.737  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.972  -0.122  -0.499  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.505  -0.397  -0.124  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.755  -0.943  -1.320  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.808   0.054  -2.424  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.433  -1.523  -1.022  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.493  -2.687  -0.053  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.056  -2.879   0.444  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.314  -1.809  -0.225  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.893  -1.302   0.432  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.256  -0.058   0.167  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.470   0.923  -0.616  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.041   2.010   0.104  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.669   0.236  -1.383  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.020  -0.570  -2.353  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.042  -0.377  -3.700  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.733  -1.302  -4.595  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.726   0.545  -4.159  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.364  -0.692  -0.446  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.616  -0.123   0.918  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.564   0.388   0.702  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.354   0.747   2.154  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.051   1.659   0.009  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.354   1.981   0.757  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.810   3.241   0.472  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.347   0.951   0.306  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.556   1.219   0.936  0.00  0.00           O+0
HETATM   29  S   UNK     0      -7.760   1.697  -0.101  0.00  0.00           S+0
HETATM   30  O   UNK     0      -8.720   0.597  -0.446  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.559   2.778   0.603  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.139   2.295  -1.546  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.946  -0.456   0.576  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.682  -1.312  -0.472  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.603  -0.862   1.903  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.509  -0.762   0.505  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.092  -1.855   1.470  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.640  -2.204   1.350  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.122   1.637   1.379  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.094   2.829   0.479  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.939   1.960   2.617  0.00  0.00           C+0
HETATM   42  H   UNK     0       8.032  -1.164   0.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.130   0.103   2.162  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.049   0.626  -1.310  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.460  -1.045  -0.845  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.617  -1.172   0.691  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.099   0.551   0.224  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.399  -1.810  -1.671  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.185  -0.307  -3.294  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.626   1.087  -2.150  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.858   0.034  -2.846  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.995  -1.983  -1.964  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.881  -3.603  -0.543  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.082  -2.473   0.861  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.726  -3.876   0.042  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.983  -2.936   1.527  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.034  -2.147  -1.254  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.172   1.330  -1.404  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.185   2.730  -0.556  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.254   1.016  -1.848  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.103  -0.704  -5.452  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.102  -2.164  -4.913  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.605  -1.728  -4.083  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.853   0.945   0.940  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.428  -0.644   1.464  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.725  -0.239   1.607  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.238   1.863   2.293  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.400   0.326   2.562  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.160   0.436   2.817  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.301   1.483  -1.052  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.332   2.456   0.191  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.228   1.880   1.850  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.292   3.602   1.275  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.522   1.139  -0.791  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.626   1.983  -2.329  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.770  -1.356  -0.250  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.603  -0.820  -1.479  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.211  -2.304  -0.568  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.709  -0.897   1.675  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.493  -0.090   2.671  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.327  -1.874   2.196  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.273  -1.177  -0.520  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.759  -2.735   1.225  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.332  -1.600   2.523  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.157  -2.258   2.359  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.581  -3.238   0.947  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.073   1.470   1.760  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.815   2.727  -0.348  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.082   2.985   0.044  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.325   3.732   1.085  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.848   1.178   3.398  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.001   2.127   2.402  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.482   2.880   3.059  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   39                                                  
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6    7   48                                             
CONECT    6    5   49   50   51                                             
CONECT    7    5    8   20   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   20   57                                             
CONECT   11   10   12   38                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   15   58                                             
CONECT   14   13   59                                                       
CONECT   15   13   16   20   60                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   61   62   63                                             
CONECT   19   17                                                            
CONECT   20   15   21    7   10                                             
CONECT   21   20   64   65   66                                             
CONECT   22   12   23   24   36                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   25   70   71                                             
CONECT   25   24   26   27   72                                             
CONECT   26   25   73                                                       
CONECT   27   25   28   33   74                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   75                                                       
CONECT   33   27   34   35   36                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36   33   37   22   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   37   11   85   86                                             
CONECT   39    2   40   41   87                                             
CONECT   40   39   88   89   90                                             
CONECT   41   39   91   92   93                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
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
    7.6477   -0.2609    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    0.4045    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -0.1220   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.3965   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.9432   -1.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    0.0543   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -1.5227   -1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930   -2.6866   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.8790    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.8090   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930   -1.3023    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.0577    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.9230   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0413    2.0105    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2357   -1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0197   -0.5704   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.3774   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.3022   -4.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.5450   -4.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.6924   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6163   -0.1228    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.3883    0.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3543    0.7472    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6589    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.9811    0.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8097    3.2408    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.9514    0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5560    1.2193    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597    1.6968   -0.1012 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.7197    0.5971   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    2.7782    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395    2.2952   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.4562    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6819   -1.3122   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -0.8621    1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -0.7624    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0925   -1.8555    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.2039    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    1.6365    1.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0936    2.8295    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.9605    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323   -1.1643    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    0.1025    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.6258   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.0454   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.1715    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.5508    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.8102   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -0.3068   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0873   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.0338   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.9834   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -3.6034   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.4730    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -3.8759    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.9357    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.1469   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.3302   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.7299   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.0156   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.7037   -5.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -2.1644   -4.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.7279   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.9453    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.6436    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.2390    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.8628    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.3257    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.4359    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4829   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.4558    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    1.8801    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    3.6020    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    1.1386   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    1.9834   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -1.3560   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.8198   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -2.3038   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089   -0.8970    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.0900    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -1.8735    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.1770   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -2.7350    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.6003    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.2576    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2378    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.4699    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    2.7266   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    2.9848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    3.7315    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    1.1777    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    2.1275    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    2.8795    3.0595 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  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  1
 12 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
 39 41  1  0
 20  7  1  0
 36 22  1  0
 20 10  1  0
 38 11  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
 13 58  1  6
 14 59  1  0
 15 60  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 27 74  1  6
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  1
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(Acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxidanesulfonate	Generator
[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(Acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxidanesulphonate	Generator
[(2S,4R,5R,7R,14R,15R,16R,17R)-16-(Acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

[(2S,4R,5R,7R,11S,14R,15R,16R,17R)-16-(acetyloxy)-4,17-dihydroxy-2,6,6,15-tetramethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C)[C@H]1CCC2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C32H52O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h17,19,22-25,27-29,34-35H,3,10-16H2,1-2,4-9H3,(H,36,37,38)/t19?,22-,23?,24-,25+,27-,28+,29+,31+,32-/m1/s1

InChI Key

QJFKUMZUKRAOFV-DFUORFJESA-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
Fusarium	NPAtlas	10656577
Fusarium sp. FO-6651	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ergostane-skeleton
Sulfated steroid skeleton
Steroid ester
2-hydroxysteroid
Hydroxysteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Steroid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Cyclic alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	1.9	ALOGPS
logP	3.56	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.77 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007623

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8501650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for L681512-2 (NP0003146)

MOL for NP0003146 (L681512-2)

3D MOL for NP0003146 (L681512-2)

3D SDF for NP0003146 (L681512-2)

3D-SDF for NP0003146 (L681512-2)

PDB for NP0003146 (L681512-2)

3D PDB for NP0003146 (L681512-2)

SMILES for NP0003146 (L681512-2)

INCHI for NP0003146 (L681512-2)

Structure for NP0003146 (L681512-2)

3D Structure for NP0003146 (L681512-2)