NP-MRD: Showing NP-Card for (3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin (NP0042879)

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Record Information

Version

1.0

Created at

2021-06-21 00:26:03 UTC

Updated at

2021-06-30 00:18:14 UTC

NP-MRD ID

NP0042879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin

Provided By

JEOL Database JEOL Logo

Description

(3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin is found in Lasiodiplodia theobromae. It was first documented in 2014 (Sultan, S., et al.). Based on a literature review very few articles have been published on (3R,4R)-4,12,14-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102263D          

 43 44  0  0  0  0            999 V2000
    0.5191    0.5158    4.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0055    3.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    1.1432    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.4346    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.9888    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3249    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    3.5141    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.8984    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.3865   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    4.0696   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.9496   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.8882   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.9859   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.7178   -0.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9345   -0.6227   -0.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4915   -0.8157   -1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1674   -2.0870   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3195   -2.1530    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2627   -1.0893    1.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9999   -0.7359    3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    0.0929    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2820    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.3003    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9896    4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.6816    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1505    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.3079   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.6211   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.6588   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.6833   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7902   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7409    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.4308   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.0533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8789   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.9588   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.1814   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.1395    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.1128    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1699    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4503    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6439    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.9043    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  0  0  0  0
  2  1  1  0  0  0  0
  6 13  1  0  0  0  0
 20 21  1  0  0  0  0
  9 27  1  0  0  0  0
 12 29  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  1  0  0  0
  2 25  1  6  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  8 26  1  0  0  0  0
 11 28  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 21 43  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.5191    0.5158    4.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0055    3.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    1.1432    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.4346    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.9888    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3249    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    3.5141    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.8984    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.3865   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    4.0696   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.9496   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.8882   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.9859   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.7178   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.6227   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.8157   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.0870   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.1530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -1.0893    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.7359    3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    0.0929    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2820    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.3003    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9896    4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.6816    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1505    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.3079   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.6211   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.6588   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.6833   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7902   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7409    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.4308   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.0533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8789   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.9588   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.1814   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.1395    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.1128    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1699    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4503    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6439    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.9043    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 10 12  1  0
 12 13  2  0
  6  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3  4  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
  6  7  2  0
  4  5  2  0
  7  9  1  0
  2  1  1  0
  6 13  1  0
 20 21  1  0
  9 27  1  0
 12 29  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  1
  2 25  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
  8 26  1  0
 11 28  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 43  1  0
M  END


  Mrv1652306212102263D          

 43 44  0  0  0  0            999 V2000
    0.5191    0.5158    4.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0055    3.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    1.1432    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.4346    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.9888    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3249    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    3.5141    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.8984    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.3865   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    4.0696   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.9496   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.8882   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.9859   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.7178   -0.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9345   -0.6227   -0.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4915   -0.8157   -1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1674   -2.0870   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3195   -2.1530    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2627   -1.0893    1.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9999   -0.7359    3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    0.0929    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2820    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.3003    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9896    4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.6816    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1505    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.3079   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.6211   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.6588   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.6833   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7902   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7409    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.4308   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.0533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8789   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.9588   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.1814   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.1395    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.1128    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1699    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4503    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6439    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.9043    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  0  0  0  0
  2  1  1  0  0  0  0
  6 13  1  0  0  0  0
 20 21  1  0  0  0  0
  9 27  1  0  0  0  0
 12 29  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  1  0  0  0
  2 25  1  6  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  8 26  1  0  0  0  0
 11 28  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3/t10-,13-/m1/s1

> <INCHI_KEY>
ZTMGIUWYKJLEDJ-ZWNOBZJWSA-N

> <FORMULA>
C16H22O5

> <MOLECULAR_WEIGHT>
294.347

> <EXACT_MASS>
294.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38440493731081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4,12,14-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.8685640506666656

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.531781270885393

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.6750912733582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1551149520058175

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
78.741

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4,12,14-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.5191    0.5158    4.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0055    3.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    1.1432    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.4346    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.9888    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3249    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    3.5141    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.8984    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.3865   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    4.0696   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.9496   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.8882   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.9859   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.7178   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.6227   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.8157   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.0870   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.1530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -1.0893    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.7359    3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    0.0929    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2820    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.3003    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9896    4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.6816    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1505    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.3079   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.6211   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.6588   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.6833   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7902   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7409    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.4308   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.0533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8789   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.9588   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.1814   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.1395    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.1128    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1699    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4503    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6439    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.9043    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 10 12  1  0
 12 13  2  0
  6  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3  4  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
  6  7  2  0
  4  5  2  0
  7  9  1  0
  2  1  1  0
  6 13  1  0
 20 21  1  0
  9 27  1  0
 12 29  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  1
  2 25  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
  8 26  1  0
 11 28  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.519   0.516   4.730  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.658   0.006   3.300  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.621   1.143   2.406  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.585   1.435   1.853  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.669   0.989   2.177  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.332   2.325   0.702  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.395   3.514   0.896  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.921   3.898   2.101  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.621   4.386  -0.164  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.134   4.070  -1.423  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.376   4.950  -2.436  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.571   2.888  -1.643  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.811   1.986  -0.586  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.582   0.718  -0.907  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.935  -0.623  -0.527  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.492  -0.816  -1.051  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.167  -2.087  -0.509  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.319  -2.153   1.019  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.263  -1.089   1.587  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.000  -0.736   3.063  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.089   0.093   3.494  0.00  0.00           O+0
HETATM   22  H   UNK     0       1.268   1.282   4.957  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.615  -0.300   5.452  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.458   0.990   4.871  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.168  -0.682   3.083  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.890   3.151   2.725  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.174   5.308  -0.008  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.041   4.621  -3.250  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.938   2.659  -2.640  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.788   0.683  -1.986  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.567   0.790  -0.427  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.960  -0.741   0.555  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.565  -1.431  -0.920  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.113   0.053  -0.818  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.459  -0.879  -2.146  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.587  -2.959  -0.837  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.158  -2.181  -0.971  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.723  -3.139   1.282  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.335  -2.113   1.490  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.240  -0.170   0.994  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.295  -1.450   1.487  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.031  -1.644   3.676  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.061   0.904   2.955  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3   20    1   25                                             
CONECT    3    2    4                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   26                                                       
CONECT    9   10    7   27                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   28                                                       
CONECT   12   10   13   29                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15   30   31                                             
CONECT   15   14   16   32   33                                             
CONECT   16   15   17   34   35                                             
CONECT   17   16   18   36   37                                             
CONECT   18   19   17   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   19    2   21   42                                             
CONECT   21   20   43                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    0.5191    0.5158    4.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0055    3.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    1.1432    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    1.4346    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    0.9888    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.3249    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    3.5141    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.8984    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    4.3865   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    4.0696   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.9496   -2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.8882   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    1.9859   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.7178   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.6227   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.8157   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.0870   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.1530    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -1.0893    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.7359    3.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    0.0929    3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2820    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.3003    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.9896    4.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.6816    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1505    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.3079   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.6211   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.6588   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.6833   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.7902   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7409    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.4308   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.0533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.8789   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -2.9588   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.1814   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.1395    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.1128    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1699    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4503    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6439    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.9043    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 10 12  1  0
 12 13  2  0
  6  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3  4  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
  6  7  2  0
  4  5  2  0
  7  9  1  0
  2  1  1  0
  6 13  1  0
 20 21  1  0
  9 27  1  0
 12 29  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  1
  2 25  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
  8 26  1  0
 11 28  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₅

Average Mass

294.3470 Da

Monoisotopic Mass

294.14672 Da

IUPAC Name

(3R,4R)-4,12,14-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one

Traditional Name

(3R,4R)-4,12,14-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3/t10-,13-/m1/s1

InChI Key

ZTMGIUWYKJLEDJ-ZWNOBZJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Lasiodiplodia theobromae	JEOL database	Sultan, S., et al. J. Tetrahedron Lett. 55, 453 (2014)

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	2.42	ALOGPS
logP	3.87	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.74 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102233599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sultan, S., et al. (2014). Sultan, S., et al. J. Tetrahedron Lett. 55, 453 (2014). J. Tetrahedron Lett..

Showing NP-Card for (3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin (NP0042879)

MOL for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

3D MOL for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

3D SDF for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

3D-SDF for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

PDB for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

3D PDB for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

SMILES for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

INCHI for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

Structure for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)

3D Structure for NP0042879 ((3R,4R)-4-hydroxy-de-O-methyl-lasiodiplodin)