NP-MRD: Showing NP-Card for zaragozic acid b (NP0197613)

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Record Information

Version

2.0

Created at

2022-09-04 15:54:39 UTC

Updated at

2022-09-04 15:54:39 UTC

NP-MRD ID

NP0197613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zaragozic acid b

Description

Zaragozic acid B, also known as zaragozate b, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. zaragozic acid b is found in Sporormiella intermedia. zaragozic acid b was first documented in 2003 (PMID: 12821501). Based on a literature review very few articles have been published on Zaragozic acid B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217542D          

 52 54  0  0  1  0            999 V2000
  -10.2388   -4.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6777   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8733   -4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079   -3.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689   -1.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7919   -2.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0650   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953   -2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.5310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    1.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7967    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2435   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 20 52  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   11.4590    3.6154    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023    2.3402    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.4627    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    0.1714   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    0.1772   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4373   -0.9539    0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6969   -2.0250    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 20 52  1  0
 52 48  1  0
 48 49  1  6
 49 51  1  0
 49 50  2  0
 48 43  1  0
 43 44  1  6
 43 39  1  0
 39 38  1  0
 39 40  1  0
 40 42  1  0
 40 41  2  0
 43 45  1  0
 45 47  1  0
 45 46  2  0
 48 17  1  0
 38 20  1  0
 37 32  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 17 76  1  1
 18 77  1  6
 19 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  6
 24 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  1
 26 88  1  0
 27 89  1  1
 28 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 31 96  1  0
 33 97  1  0
 34 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 51106  1  0
 44104  1  0
 39102  1  1
 42103  1  0
 47105  1  0
M  END


  Mrv1652309042217542D          

 52 54  0  0  1  0            999 V2000
  -10.2388   -4.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6777   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8733   -4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079   -3.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689   -1.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7919   -2.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0650   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953   -2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.5310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    1.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7967    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2435   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\C3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1

> <INCHI_KEY>
VFZAKIFLDMCTJV-NZHUAJKLSA-N

> <FORMULA>
C39H54O13

> <MOLECULAR_WEIGHT>
730.848

> <EXACT_MASS>
730.356441799

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.77335271976092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(7E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-en-1-yl]-6-[(6E,12E)-tetradeca-6,12-dienoyloxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
6.834164074333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.336676595060791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4831220304825865

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7162806058186292

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
190.63650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(7E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-en-1-yl]-6-[(6E,12E)-tetradeca-6,12-dienoyloxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -19.112  -8.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.065  -7.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.564  -7.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.516  -6.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.015  -7.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.967  -5.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.466  -6.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.418  -5.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.917  -5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.870  -4.364   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.368  -4.707   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.321  -3.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.819  -3.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.772  -2.792   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.226  -1.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.270  -3.134   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.223  -2.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.249  -2.460   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.478  -3.982   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.521  -1.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.855  -2.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.188  -1.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.522  -2.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.522  -3.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.856  -1.592   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.856  -0.052   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.189  -2.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.189  -3.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.523  -1.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.857  -2.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.190  -1.592   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.524  -2.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.858  -1.592   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.191  -2.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.191  -3.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.858  -4.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.524  -3.902   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.636  -0.056   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.507   0.991   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.961   2.463   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.463   2.805   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.914   3.592   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.016   0.762   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.487   1.216   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.099   2.297   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.173   3.165   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.374   3.813   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.786  -0.572   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.321  -0.457   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.771  -0.976   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.989   0.931   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.995  -0.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   38   52                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   20   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45   48                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   17   49   52                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   20                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
Zaragozate b	Generator

Chemical Formula

C₃₉H₅₄O₁₃

Average Mass

730.8480 Da

Monoisotopic Mass

730.35644 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(7E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-en-1-yl]-6-[(6E,12E)-tetradeca-6,12-dienoyloxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(7E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-en-1-yl]-6-[(6E,12E)-tetradeca-6,12-dienoyloxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\C3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1

InChI Key

VFZAKIFLDMCTJV-NZHUAJKLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sporormiella intermedia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty alcohol
Styrene
Ketal
Fatty acid ester
Oxepane
Meta-dioxane
Alpha-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Monosaccharide
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.83	ChemAxon
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	190.64 m³·mol⁻¹	ChemAxon
Polarizability	78.77 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8115796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9940176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hornby JM, Kebaara BW, Nickerson KW: Farnesol biosynthesis in Candida albicans: cellular response to sterol inhibition by zaragozic acid B. Antimicrob Agents Chemother. 2003 Jul;47(7):2366-9. doi: 10.1128/AAC.47.7.2366-2369.2003. [PubMed:12821501 ]
LOTUS database [Link]

Showing NP-Card for zaragozic acid b (NP0197613)

MOL for NP0197613 (zaragozic acid b)

3D MOL for NP0197613 (zaragozic acid b)

3D SDF for NP0197613 (zaragozic acid b)

3D-SDF for NP0197613 (zaragozic acid b)

PDB for NP0197613 (zaragozic acid b)

3D PDB for NP0197613 (zaragozic acid b)

SMILES for NP0197613 (zaragozic acid b)

INCHI for NP0197613 (zaragozic acid b)

Structure for NP0197613 (zaragozic acid b)

3D Structure for NP0197613 (zaragozic acid b)