NP-MRD: Showing NP-Card for Ymf 1029B (NP0007748)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:32:45 UTC

Updated at

2024-09-03 04:20:15 UTC

NP-MRD ID

NP0007748

Natural Product DOI

https://doi.org/10.57994/2037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ymf 1029B

Provided By

NPAtlas

Description

Ymf 1029B is found in Unknown-fungus sp. 1.01029. Based on a literature review very few articles have been published on Ymf 1029B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119023D          

 42 48  0  0  0  0            999 V2000
    5.0091   -1.5885   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2857    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0262   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.9656   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.7911   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    2.1399   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2926   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.2990   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1244   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8863    0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836   -1.6926   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.5624   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4717   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.2920   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1617   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.2233   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4165   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5013    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0378    1.4094   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.2226    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3542    1.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2509    0.5440    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.9788    0.6640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6277    0.9551    0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.6248    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.8481    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360   -1.3826    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.1576    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.4479   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9531   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.2045   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.3515   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -3.0242   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0080   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.1515    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.3611    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.8248    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    2.3567   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.3494   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.4769    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6635    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1191    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  2  1  0  0  0  0
  9  3  1  0  0  0  0
 20 10  1  0  0  0  0
 28 26  1  0  0  0  0
 19  8  1  0  0  0  0
 17 12  1  0  0  0  0
 24 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 21 35  1  1  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  6  0  0  0
 25 40  1  0  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
M  END

     RDKit          3D

 42 48  0  0  0  0  0  0  0  0999 V2000
    5.0091   -1.5885   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2857    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0262   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.9656   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.7911   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    2.1399   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2926   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.2990   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1244   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8863    0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836   -1.6926   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.5624   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4717   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.2920   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1617   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.2233   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4165   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5013    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0378    1.4094   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.2226    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3542    1.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2509    0.5440    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.9788    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    0.9551    0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.6248    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.8481    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360   -1.3826    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.1576    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.4479   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9531   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.2045   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.3515   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -3.0242   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0080   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.1515    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.3611    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.8248    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    2.3567   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.3494   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.4769    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6635    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1191    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 20 10  1  0
 28 26  1  0
 19  8  1  0
 17 12  1  0
 24 16  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  1
 28 42  1  1
M  END


  Mrv1652306242119023D          

 42 48  0  0  0  0            999 V2000
    5.0091   -1.5885   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2857    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0262   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.9656   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.7911   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    2.1399   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2926   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.2990   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1244   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8863    0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836   -1.6926   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.5624   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4717   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.2920   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1617   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.2233   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4165   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5013    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0378    1.4094   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.2226    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3542    1.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2509    0.5440    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.9788    0.6640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6277    0.9551    0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.6248    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.8481    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360   -1.3826    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.1576    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.4479   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9531   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.2045   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.3515   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -3.0242   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0080   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.1515    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.3611    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.8248    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    2.3567   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.3494   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.4769    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6635    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1191    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  2  1  0  0  0  0
  9  3  1  0  0  0  0
 20 10  1  0  0  0  0
 28 26  1  0  0  0  0
 19  8  1  0  0  0  0
 17 12  1  0  0  0  0
 24 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 21 35  1  1  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  6  0  0  0
 25 40  1  0  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0007748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]3([H])O[C@@]3([H])[C@]34OC5=C([H])C([H])=C([H])C6=C5[C@](OC(C([H])=C1[H])=C23)(O4)[C@]([H])(O[H])C([H])([H])[C@]6([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,9,12,17-18,21-23H,6H2/t9-,12+,17+,18+,19+,20-/m0/s1

> <INCHI_KEY>
QKLVXISZLKJRFY-AJSIDQCHSA-N

> <FORMULA>
C20H14O8

> <MOLECULAR_WEIGHT>
382.324

> <EXACT_MASS>
382.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.160134284273276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4S,12S,13R,15S)-7,13,15-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
2.244624614333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78245789197485

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.679112827679514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.156631695302102

> <JCHEM_POLAR_SURFACE_AREA>
117.98000000000002

> <JCHEM_REFRACTIVITY>
90.57610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,12S,13R,15S)-7,13,15-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 48  0  0  0  0  0  0  0  0999 V2000
    5.0091   -1.5885   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2857    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0262   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.9656   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.7911   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    2.1399   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2926   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.2990   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1244   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8863    0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836   -1.6926   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.5624   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4717   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.2920   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1617   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.2233   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4165   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5013    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0378    1.4094   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.2226    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3542    1.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2509    0.5440    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.9788    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    0.9551    0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.6248    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.8481    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360   -1.3826    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.1576    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.4479   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9531   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.2045   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.3515   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -3.0242   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0080   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.1515    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.3611    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.8248    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    2.3567   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.3494   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.4769    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6635    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1191    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 20 10  1  0
 28 26  1  0
 19  8  1  0
 17 12  1  0
 24 16  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  1
 28 42  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       5.009  -1.589  -0.351  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.891  -1.286   0.110  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.280  -0.026  -0.325  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.004   0.966  -0.944  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.355   0.791  -1.174  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.413   2.140  -1.345  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.046   2.293  -1.102  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.319   1.299  -0.482  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.929   0.124  -0.085  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.084  -0.886   0.570  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.384  -1.693  -0.371  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.957  -1.562  -0.625  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.701  -2.472  -1.345  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.053  -2.292  -1.573  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.635  -1.162  -1.051  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.920  -0.223  -0.321  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.590  -0.417  -0.105  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.722   0.501   0.651  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.038   1.409  -0.222  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.199  -0.223   1.415  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.574   1.354   1.541  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.251   0.544   2.474  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.639   1.979   0.664  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.628   0.955   0.191  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.560   0.625   1.174  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.883  -1.848   1.425  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.836  -1.383   2.295  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.202  -2.158   1.059  0.00  0.00           C+0
HETATM   29  H   UNK     0       5.955   1.448  -1.611  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.930   2.953  -1.834  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.554   3.204  -1.406  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.183  -3.352  -1.736  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.608  -3.024  -2.142  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.686  -1.008  -1.220  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.008   2.151   2.061  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.901  -0.361   2.504  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.108   2.825   1.198  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.100   2.357  -0.252  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.240   1.349  -0.673  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.058   1.477   1.371  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.223  -2.664   1.844  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.665  -3.119   1.294  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   29                                                       
CONECT    6    4    7   30                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   26   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18    8                                                       
CONECT   20   18   10                                                       
CONECT   21   18   22   23   35                                             
CONECT   22   21   36                                                       
CONECT   23   21   24   37   38                                             
CONECT   24   23   25   16   39                                             
CONECT   25   24   40                                                       
CONECT   26   10   27   28   41                                             
CONECT   27   26   28                                                       
CONECT   28   27    2   26   42                                             
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

RDKit          3D

42 48  0  0  0  0  0  0  0  0999 V2000
    5.0091   -1.5885   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2857    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.0262   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.9656   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.7911   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    2.1399   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2926   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.2990   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1244   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8863    0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836   -1.6926   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.5624   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4717   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.2920   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1617   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.2233   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4165   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.5013    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0378    1.4094   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.2226    1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.3542    1.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2509    0.5440    2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.9788    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    0.9551    0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.6248    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.8481    1.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360   -1.3826    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.1576    1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.4479   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9531   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    3.2045   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.3515   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -3.0242   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0080   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    2.1515    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.3611    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    2.8248    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    2.3567   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.3494   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    1.4769    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6635    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.1191    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28  2  1  0
  9  3  1  0
 20 10  1  0
 28 26  1  0
 19  8  1  0
 17 12  1  0
 24 16  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  6
 25 40  1  0
 26 41  1  1
 28 42  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄O₈

Average Mass

382.3240 Da

Monoisotopic Mass

382.06887 Da

IUPAC Name

(1S,2R,4S,12S,13R,15S)-7,13,15-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

Traditional Name

(1S,2R,4S,12S,13R,15S)-7,13,15-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.1^{1,6}.1^{12,16}.0^{2,4}.0^{10,24}.0^{20,23}]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@@H](O)[C@]23OC4=C5C(=C(O)C=C4)C(=O)[C@H]4O[C@H]4[C@@]5(OC4=CC=CC1=C24)O3

InChI Identifier

InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,9,12,17-18,21-23H,6H2/t9-,12+,17+,18+,19+,20-/m0/s1

InChI Key

QKLVXISZLKJRFY-AJSIDQCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, C3D6O, simulated)	hmasaru@hirosaki-u.ac.jp	HIrosaki Univ.	Masaru Hashimoto	2024-04-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp. KT4147		Not Available
Unknown-fungus sp. 1.01029	NPAtlas	18479163

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	1.11	ALOGPS
logP	2.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.58 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA017083

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24704495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24899653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ymf 1029B (NP0007748)

MOL for NP0007748 (Ymf 1029B)

3D MOL for NP0007748 (Ymf 1029B)

3D SDF for NP0007748 (Ymf 1029B)

3D-SDF for NP0007748 (Ymf 1029B)

PDB for NP0007748 (Ymf 1029B)

3D PDB for NP0007748 (Ymf 1029B)

SMILES for NP0007748 (Ymf 1029B)

INCHI for NP0007748 (Ymf 1029B)

Structure for NP0007748 (Ymf 1029B)

3D Structure for NP0007748 (Ymf 1029B)