NP-MRD: Showing NP-Card for 16-deoxycucurbitacin B (NP0006719)

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Record Information

Version

1.0

Created at

2020-12-09 03:39:52 UTC

Updated at

2021-07-15 16:55:36 UTC

NP-MRD ID

NP0006719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-deoxycucurbitacin B

Provided By

NPAtlas

Description

16-deoxycucurbitacin B is found in Leucopaxillus gentianeus. It was first documented in 2006 (PMID: 17190463). Based on a literature review very few articles have been published on 16-deoxycucurbitacin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

 85 88  0  0  0  0            999 V2000
   -7.4578    2.7295    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093    1.9448    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    2.4723    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6203   -0.2614    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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M  END

     RDKit          3D

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    3.8128   -0.6943   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -0.7915   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.2183    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.1485    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.4957    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.1560    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    0.5073    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    1.3342    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.6790   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    1.9911    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -0.4012   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -1.9050    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996   -1.0128    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.3829    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    1.6823   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.6929   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -0.0811    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.5356    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.1528   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.8167   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    2.0650   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 24 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 15  1  0
 38 18  1  0
 33 20  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
M  END


  Mrv1652307012119073D          

 85 88  0  0  0  0            999 V2000
   -7.4578    2.7295    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093    1.9448    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    2.4723    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.5973    2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -0.1271    1.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1192   -1.5545    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.2614    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    0.4664    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -0.2204   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.3568   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.5566   -1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -0.4721   -2.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6938   -0.0348   -3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.7463   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.8376   -1.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548   -1.7397   -2.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -1.4558   -2.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771   -0.8370   -1.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9606   -1.9483   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -0.0853   -1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5227   -0.9091   -1.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7591   -0.6797   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.3316    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.1808    0.8581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3947    0.4212    2.2443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4221   -0.2274    3.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7751    0.6129    4.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.6221    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -1.3646    2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431   -0.1066    1.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813    1.3417    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167   -0.8888    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6445   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3524    1.9118   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0807    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    1.9163    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.6037    0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1416    0.1102   -1.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0277    1.2987   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    2.3084    4.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    3.7902    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5624    2.8110    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -1.6355    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -2.1700    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -1.8836    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956   -1.2472   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391    0.5223   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603   -0.2763    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.5169    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -1.2833   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.3455   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.8302   -4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.7923   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -2.2190   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.4890   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.5446   -3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.8049   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.7424   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -2.3972   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.6819    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.6944   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.5792   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.7366   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -2.0026   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.6943   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -0.7915   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.2183    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.1485    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.4957    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.1560    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    0.5073    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    1.3342    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.6790   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    1.9911    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -0.4012   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -1.9050    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996   -1.0128    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.3829    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    1.6823   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.6929   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -0.0811    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.5356    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.1528   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.8167   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    2.0650   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 15  1  0  0  0  0
 38 18  1  0  0  0  0
 33 20  1  0  0  0  0
 30 23  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  6  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  1  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C(C2=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@](O[H])(C(=O)C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3/b14-13+/t20-,21+,22+,23+,29+,30-,31+,32-/m1/s1

> <INCHI_KEY>
BXYMOPHDFDLMEA-LTFRKHHZSA-N

> <FORMULA>
C32H46O7

> <MOLECULAR_WEIGHT>
542.713

> <EXACT_MASS>
542.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41817729951606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,14S,15R)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.478246799333333

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.528277160758709

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864130561021781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5150796130999966

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
149.47260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,14S,15R)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4578    2.7295    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093    1.9448    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    2.4723    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.5973    2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -0.1271    1.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1192   -1.5545    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.2614    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    0.4664    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -0.2204   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.3568   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.5566   -1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -0.4721   -2.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3947    0.4212    2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -0.2274    3.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7751    0.6129    4.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.6221    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -1.3646    2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431   -0.1066    1.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813    1.3417    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167   -0.8888    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6445   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3524    1.9118   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0807    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    1.9163    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.6037    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.1102   -1.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0277    1.2987   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    2.3084    4.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    3.7902    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5624    2.8110    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -1.6355    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -2.1700    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -1.8836    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956   -1.2472   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6391    0.5223   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603   -0.2763    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.5169    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -1.2833   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.3455   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.8302   -4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.7923   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -2.2190   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.4890   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.5446   -3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.8049   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.7424   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -2.3972   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.6819    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.6944   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.5792   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.7366   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -2.0026   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.6943   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -0.7915   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.2183    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.1485    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.4957    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.1560    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    0.5073    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    1.3342    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.6790   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    1.9911    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -0.4012   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -1.9050    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8996   -1.0128    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.3829    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    1.6823   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.6929   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -0.0811    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.5356    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.1528   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.8167   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    2.0650   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 24 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 15  1  0
 38 18  1  0
 33 20  1  0
 30 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  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      -7.458   2.729   3.403  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.109   1.945   2.185  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.110   2.472   1.032  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.764   0.597   2.236  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.438  -0.127   1.081  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.119  -1.555   1.525  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.620  -0.261   0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.291   0.466   0.345  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.504  -0.220  -0.467  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.386   0.357  -1.185  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.170   1.557  -1.017  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.568  -0.472  -2.061  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.694  -0.035  -3.510  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.249  -1.746  -2.067  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.214  -0.838  -1.641  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.655  -1.740  -2.763  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.814  -1.456  -2.805  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.077  -0.837  -1.447  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.961  -1.948  -0.457  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.358  -0.085  -1.393  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.523  -0.909  -1.819  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.759  -0.680  -1.028  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.711  -0.332   0.252  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.364  -0.181   0.858  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.395   0.421   2.244  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.422  -0.227   3.103  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.775   0.613   4.183  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.664  -0.622   2.430  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.474  -1.365   2.970  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.943  -0.107   1.061  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.381   1.342   1.067  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.117  -0.889   0.487  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.534   0.645  -0.095  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.352   1.912  -0.370  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.254   1.081   0.499  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.330   1.916   1.403  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.087   0.604   0.102  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.142   0.110  -1.350  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.028   1.299  -2.215  0.00  0.00           C+0
HETATM   40  H   UNK     0      -7.007   2.308   4.304  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.111   3.790   3.229  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.562   2.811   3.520  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.111  -1.636   1.946  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.176  -2.170   0.600  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.928  -1.884   2.197  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.596  -1.247  -0.402  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.639   0.522  -0.638  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.560  -0.276   0.719  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.057   1.517   0.455  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.754  -1.283  -0.568  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.788   0.346  -3.965  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.068  -0.830  -4.186  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.460   0.792  -3.604  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.892  -2.219  -2.874  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.342  -1.489  -0.722  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.144  -1.545  -3.736  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.887  -2.805  -2.540  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.032  -0.742  -3.594  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.402  -2.397  -2.883  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.671  -1.682   0.553  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.181  -2.694  -0.812  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.893  -2.579  -0.528  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.272   0.737  -2.175  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.340  -2.003  -1.814  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.813  -0.694  -2.890  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.756  -0.792  -1.478  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.990  -1.218   0.988  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.396   0.149   2.691  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.529   1.496   2.287  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.019  -1.156   3.604  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.705   0.507   4.440  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.472   1.334   1.358  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.326   1.679  -0.006  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.798   1.991   1.717  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.480  -0.401  -0.435  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.762  -1.905   0.221  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.900  -1.013   1.252  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.749   2.383   0.526  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.186   1.682  -1.099  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.759   2.693  -0.892  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.563  -0.081   0.800  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.727   1.536   0.112  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.566   1.153  -3.169  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.936   1.817  -2.344  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.656   2.065  -1.668  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5   46   47   48                                             
CONECT    8    5    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   54                                                       
CONECT   15   12   16   38   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   20   38                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   33   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   66                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   33   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   28   70                                             
CONECT   27   26   71                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   23                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   75   76   77                                             
CONECT   33   24   34   35   20                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   81   82                                             
CONECT   38   37   39   15   18                                             
CONECT   39   38   83   84   85                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4578    2.7295    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093    1.9448    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    2.4723    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.5973    2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -0.1271    1.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1192   -1.5545    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -0.2614    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    0.4664    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -0.2204   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.3568   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.5566   -1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -0.4721   -2.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6938   -0.0348   -3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.7463   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6548   -1.7397   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.4558   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.8370   -1.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9606   -1.9483   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -0.0853   -1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5227   -0.9091   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -0.6797   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.3316    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3303    1.9163    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1416    0.1102   -1.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0277    1.2987   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8923   -2.2190   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1443   -1.5446   -3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.8049   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.7424   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -2.3972   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.6819    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.6944   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.5792   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.7366   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -2.0026   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.6943   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -0.7915   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.2183    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.1485    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.4957    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.1560    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    0.5073    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    1.3342    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.6790   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9358    1.8167   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    2.0650   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  4  1  1
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  6 43  1  0
  6 44  1  0
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  7 47  1  0
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 39 83  1  0
 39 84  1  0
 39 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3E,6R)-6-Hydroxy-6-[(1R,2R,4S,10S,11S,14S,15R)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₇

Average Mass

542.7130 Da

Monoisotopic Mass

542.32435 Da

IUPAC Name

(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,14S,15R)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

Traditional Name

(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,14S,15R)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3/b14-13+/t20-,21+,22+,23+,29+,30-,31+,32-/m1/s1

InChI Key

BXYMOPHDFDLMEA-LTFRKHHZSA-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
Leucopaxillus gentianeus	NPAtlas	17190463

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.56	ALOGPS
logP	4.48	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.47 m³·mol⁻¹	ChemAxon
Polarizability	60.42 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

NPA009078

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041248

Chemspider ID

17257448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Clericuzio M, Tabasso S, Bianco MA, Pratesi G, Beretta G, Tinelli S, Zunino F, Vidari G: Cucurbitane triterpenes from the fruiting bodies and cultivated mycelia of Leucopaxillus gentianeus. J Nat Prod. 2006 Dec;69(12):1796-9. doi: 10.1021/np060213n. [PubMed:17190463 ]

Showing NP-Card for 16-deoxycucurbitacin B (NP0006719)

MOL for NP0006719 (16-deoxycucurbitacin B)

3D MOL for NP0006719 (16-deoxycucurbitacin B)

3D SDF for NP0006719 (16-deoxycucurbitacin B)

3D-SDF for NP0006719 (16-deoxycucurbitacin B)

PDB for NP0006719 (16-deoxycucurbitacin B)

3D PDB for NP0006719 (16-deoxycucurbitacin B)

SMILES for NP0006719 (16-deoxycucurbitacin B)

INCHI for NP0006719 (16-deoxycucurbitacin B)

Structure for NP0006719 (16-deoxycucurbitacin B)

3D Structure for NP0006719 (16-deoxycucurbitacin B)