NP-MRD: Showing NP-Card for granatumin D (NP0038804)

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Record Information

Version

2.0

Created at

2021-06-20 21:24:03 UTC

Updated at

2021-06-30 00:11:47 UTC

NP-MRD ID

NP0038804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

granatumin D

Provided By

JEOL Database JEOL Logo

Description

granatumin D is found in Xylocarpus granatum. granatumin D was first documented in 2009 (Li, M.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123243D          

 82 86  0  0  0  0            999 V2000
    2.0146   -1.7566   -4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.5598   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.5310   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.5107   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6538   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.1130   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1268   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.2637   -1.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4888    1.7623   -0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351    0.2717   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -0.1650    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4780    3.0812    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6574    1.6563   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    2.0146   -1.7566   -4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.5598   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6365    1.1130   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1268   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.2637   -1.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4888    1.7623   -0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351    0.2717   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2591    4.3173    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.6563   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    3.1654    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.4700    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    4.6481   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1894   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    3.1107   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.4059   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    4.1368   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.5722   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.0190   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    5.3710   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    4.7524   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 22 23  1  0
 15 14  1  0
 11 10  1  0
 10  9  1  0
 12 28  1  0
 15 17  1  0
 19 20  2  0
 38  8  1  0
 30 31  2  0
  8  9  1  0
 15 16  1  1
  9 30  1  0
 28 29  1  1
 13 12  1  0
 32 33  1  0
 38 39  1  6
 28 32  1  0
  8  7  1  0
 15 22  1  0
 38 40  1  0
 17 18  1  0
 33 34  1  0
 18 19  1  0
 34 35  2  0
 19 21  1  0
 34 36  1  0
 21 22  1  0
  7  5  1  0
 23 27  2  0
  5  6  2  0
 28 30  1  0
  5  3  1  0
 32 38  1  0
  3  2  2  0
 13 14  1  0
  3  4  1  0
 12 11  1  0
 36 37  1  0
 11 17  1  0
  2  1  1  0
 27 26  1  0
 17 61  1  1
 32 71  1  6
  8 48  1  6
  9 49  1  6
 13 54  1  0
 13 55  1  0
 12 53  1  1
 11 52  1  6
 14 56  1  0
 14 57  1  0
 18 62  1  0
 18 63  1  0
 22 64  1  6
 27 67  1  0
 25 66  1  0
 24 65  1  0
 10 50  1  0
 10 51  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 33 72  1  0
 33 73  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306202123243D          

 82 86  0  0  0  0            999 V2000
    2.0146   -1.7566   -4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.5598   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.5310   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.5107   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6538   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.1130   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1268   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.2637   -1.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4888    1.7623   -0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351    0.2717   -0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1119   -0.1650    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2399    0.8191    1.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5566    0.4089    2.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4930   -1.0265    2.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652   -2.0640    1.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9494   -3.4221    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -1.6449    1.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4585   -2.6688    0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7038   -3.0633   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -3.4769   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -3.0957   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.1791    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6415   -2.5532    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -3.8551    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365   -3.6874    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -2.3734    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.6941    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    2.3313    1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3310    3.2657    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.5129    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    3.1717    1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    2.6287    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5386    3.3873    0.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8039    2.9541    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.7865   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    4.0364   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    3.7131   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    3.2259   -1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6579    3.3372   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    4.6624   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -2.7985   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.1377   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5522   -5.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -2.3926   -4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    0.4181   -4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.3407   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.5888   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.8334   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.9908   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3314   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.0687    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.1162   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.6955    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    0.5288    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.0509    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -1.0773    3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.2722    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -4.2609    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -3.6482    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -3.4031    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.6934    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -3.5958    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -2.3288   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -1.2140    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -4.7993    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -4.3658    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.6228    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    3.1419    3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    3.0812    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    4.3173    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.6563   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    3.1654    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.4700    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    4.6481   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1894   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    3.1107   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.4059   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    4.1368   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.5722   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.0190   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    5.3710   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    4.7524   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0  0  0  0
 25 24  2  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  0  0  0  0
 15 14  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 12 28  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 38  8  1  0  0  0  0
 30 31  2  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  1  0  0  0
  9 30  1  0  0  0  0
 28 29  1  1  0  0  0
 13 12  1  0  0  0  0
 32 33  1  0  0  0  0
 38 39  1  6  0  0  0
 28 32  1  0  0  0  0
  8  7  1  0  0  0  0
 15 22  1  0  0  0  0
 38 40  1  0  0  0  0
 17 18  1  0  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
 34 35  2  0  0  0  0
 19 21  1  0  0  0  0
 34 36  1  0  0  0  0
 21 22  1  0  0  0  0
  7  5  1  0  0  0  0
 23 27  2  0  0  0  0
  5  6  2  0  0  0  0
 28 30  1  0  0  0  0
  5  3  1  0  0  0  0
 32 38  1  0  0  0  0
  3  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 12 11  1  0  0  0  0
 36 37  1  0  0  0  0
 11 17  1  0  0  0  0
  2  1  1  0  0  0  0
 27 26  1  0  0  0  0
 17 61  1  1  0  0  0
 32 71  1  6  0  0  0
  8 48  1  6  0  0  0
  9 49  1  6  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 12 53  1  1  0  0  0
 11 52  1  6  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 22 64  1  6  0  0  0
 27 67  1  0  0  0  0
 25 66  1  0  0  0  0
 24 65  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038804

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,19-23,27-28H,9,11,13-15H2,1-7H3/b17-8-/t19-,20-,21+,22+,23+,27+,28-,31-,32-/m1/s1

> <INCHI_KEY>
UEGIMPBBSWHIII-ZJPZPXHGSA-N

> <FORMULA>
C32H42O8

> <MOLECULAR_WEIGHT>
554.68

> <EXACT_MASS>
554.287968312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.545766536476634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadecan-14-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.699411290333335

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.61338534308825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888708587558936

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
145.90969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadecan-14-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    2.0146   -1.7566   -4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.5598   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.5310   -3.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.5107   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6538   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.1130   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1268   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.2637   -1.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4888    1.7623   -0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351    0.2717   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -0.1650    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2399    0.8191    1.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5566    0.4089    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -1.0265    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -2.0640    1.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9494   -3.4221    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -1.6449    1.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4585   -2.6688    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0799    3.1717    1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5386    3.3873    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    2.9541    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.7865   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6191    3.2259   -1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6579    3.3372   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    4.6624   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5965   -1.1377   -3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5522   -5.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -2.3926   -4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    0.4181   -4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.3407   -4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5535    0.6955    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    0.5288    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.0509    3.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -1.0773    3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.2722    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -4.2609    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6318   -4.7993    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -4.3658    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.6228    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    3.1419    3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    3.0812    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    4.3173    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.6563   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    3.1654    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.4700    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    4.6481   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1894   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    3.1107   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.4059   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    4.1368   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.5722   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.0190   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    5.3710   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    4.7524   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.015  -1.757  -4.547  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.537  -1.560  -4.419  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.122  -0.531  -3.851  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.619  -0.511  -3.752  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.605   0.654  -3.320  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.637   1.113  -3.780  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.054   1.127  -2.228  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.540   2.264  -1.561  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.489   1.762  -0.447  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.435   0.272  -0.053  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.112  -0.165   0.631  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.240   0.819   1.801  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.557   0.409   2.475  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.493  -1.026   2.979  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.165  -2.064   1.882  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.949  -3.422   2.601  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.150  -1.645   1.148  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.459  -2.669   0.051  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.704  -3.063  -0.823  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.532  -3.477  -1.965  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.924  -3.096  -0.253  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.285  -2.179   0.802  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.642  -2.553   1.333  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.147  -3.855   1.623  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.436  -3.687   2.068  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.772  -2.373   2.060  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.692  -1.694   1.599  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.214   2.331   1.362  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.331   3.266   2.588  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.206   2.513   0.815  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.080   3.172   1.373  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.277   2.629   0.219  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.539   3.387   0.713  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.804   2.954   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.107   1.787  -0.209  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.556   4.036  -0.332  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.777   3.713  -0.999  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.619   3.226  -1.087  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.658   3.337  -2.234  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.077   4.662  -0.878  0.00  0.00           C+0
HETATM   41  H   UNK     0       2.261  -2.799  -4.316  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.596  -1.138  -3.861  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.334  -1.552  -5.573  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.051  -2.393  -4.805  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.018   0.418  -4.174  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.078  -1.341  -4.301  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.941  -0.589  -2.709  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.138   2.833  -2.286  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.518   1.991  -0.755  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.638  -0.331  -0.942  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.261   0.069   0.643  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.668  -0.116  -0.132  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.554   0.696   2.556  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.401   0.529   1.791  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.762   1.051   3.337  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.724  -1.077   3.763  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.437  -1.272   3.480  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.867  -4.261   1.903  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.776  -3.648   3.284  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.035  -3.403   3.206  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.977  -1.693   1.871  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.824  -3.596   0.510  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.269  -2.329  -0.598  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.423  -1.214   0.300  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.632  -4.799   1.512  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.209  -4.366   2.401  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.820  -0.623   1.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.261   3.142   3.147  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.478   3.081   3.306  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.259   4.317   2.288  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.657   1.656  -0.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.762   3.165   1.760  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.409   4.470   0.636  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.295   4.648  -1.230  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.573   3.189  -1.939  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.420   3.111  -0.350  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.217   2.406  -2.372  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.383   4.137  -2.050  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.164   3.572  -3.184  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.427   5.019  -1.784  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.885   5.371  -0.669  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.640   4.752  -0.061  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   38    9    7   48                                             
CONECT    9   10    8   30   49                                             
CONECT   10   11    9   50   51                                             
CONECT   11   10   12   17   52                                             
CONECT   12   28   13   11   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   15   13   56   57                                             
CONECT   15   14   17   16   22                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   18   11   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   23   15   21   64                                             
CONECT   23   24   22   27                                                  
CONECT   24   25   23   65                                                  
CONECT   25   26   24   66                                                  
CONECT   26   25   27                                                       
CONECT   27   23   26   67                                                  
CONECT   28   12   29   32   30                                             
CONECT   29   28   68   69   70                                             
CONECT   30   31    9   28                                                  
CONECT   31   30                                                            
CONECT   32   33   28   38   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   74   75   76                                             
CONECT   38    8   39   40   32                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₈

Average Mass

554.6800 Da

Monoisotopic Mass

554.28797 Da

IUPAC Name

(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadecan-14-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1R,2S,5R,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadecan-14-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C(=O)O[C@]1([H])[C@@]2([H])C(=O)[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]3([H])[C@]1([H])C2([H])[H])C1=C([H])OC([H])=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,19-23,27-28H,9,11,13-15H2,1-7H3/b17-8-/t19-,20-,21+,22+,23+,27+,28-,31-,32-/m1/s1

InChI Key

UEGIMPBBSWHIII-ZJPZPXHGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus granatum	JEOL database	Li, M.-Y., et al, J. Nat. Prod. 72, 2110 (2009)

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	4.96	ALOGPS
logP	5.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.91 m³·mol⁻¹	ChemAxon
Polarizability	58.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Li, M.-Y., et al. (2009). Li, M.-Y., et al, J. Nat. Prod. 72, 2110 (2009). J. Nat. Prod..

Showing NP-Card for granatumin D (NP0038804)

MOL for NP0038804 (granatumin D)

3D MOL for NP0038804 (granatumin D)

3D SDF for NP0038804 (granatumin D)

3D-SDF for NP0038804 (granatumin D)

PDB for NP0038804 (granatumin D)

3D PDB for NP0038804 (granatumin D)

SMILES for NP0038804 (granatumin D)

INCHI for NP0038804 (granatumin D)

Structure for NP0038804 (granatumin D)

3D Structure for NP0038804 (granatumin D)