MiMeDB: Showing metabocard for Echinocandin B (MMDBc0020307)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:18:01 UTC

Update Date

2025-10-07 16:04:17 UTC

Metabolite ID

MMDBc0020307

Metabolite Identification

Common Name

Echinocandin B

Description

Echinocandin B is a non-ribosomal lipopeptide belonging to the echinocandin class of compounds. Its chemical structure is characterized by a cyclic hexapeptide core linked to a fatty acid side chain, which is crucial for its biological activity. Echinocandin B plays a significant role in the biosynthesis pathways of antifungal agents, particularly as a precursor to anidulafungin, a first-line treatment for systemic and invasive fungal infections (PMID:40415378 ). The production of echinocandin B in Aspergillus nidulans is influenced by various regulatory mechanisms and product inhibition, which complicates its biosynthetic pathway (PMID:41016690 ). Recent studies have utilized genome and transcriptome sequencing to elucidate the mechanisms of echinocandin B biosynthesis, particularly under conditions such as fatty acid feeding (PMID:40352768 ). Furthermore, optimization strategies involving artificial intelligence and response surface methodology have been employed to enhance echinocandin B production in fungal strains (PMID:40415378 ). Overall, understanding the chemistry and biosynthetic pathways of echinocandin B is essential for improving its yield and therapeutic applications in combating fungal infections.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112182D          

 94 97  0  0  1  0            999 V2000
   -6.6300    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -5.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -6.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9102   -5.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3871   -1.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1920   -5.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -6.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3825   -2.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -5.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8634   -1.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8550   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -4.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6438   -1.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6438   -4.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -0.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8154    0.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4487   -5.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3871   -4.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5055   -3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8870   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -2.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -4.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -2.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -4.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -6.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -6.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -7.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -5.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -3.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -5.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -6.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675   -1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    1.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -4.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -7.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -4.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    0.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -4.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -4.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 29  2  1  1  0  0  0
 29 27  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 20  1  0  0  0  0
 39 30  1  1  0  0  0
 40 31  1  1  0  0  0
 43 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 32  1  0  0  0  0
 41 45  1  1  0  0  0
 45 44  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 39  1  0  0  0  0
 52 40  1  0  0  0  0
 35 53  1  6  0  0  0
 53 38  2  0  0  0  0
 54 39  1  0  0  0  0
 54 46  2  0  0  0  0
 55 40  1  0  0  0  0
 55 49  2  0  0  0  0
 56 41  1  0  0  0  0
 56 47  2  0  0  0  0
 57 48  1  0  0  0  0
 57 50  2  0  0  0  0
 58 28  1  0  0  0  0
 58 36  1  0  0  0  0
 58 51  1  0  0  0  0
 59 27  1  0  0  0  0
 59 42  1  0  0  0  0
 59 52  1  0  0  0  0
 30 60  1  1  0  0  0
 31 61  1  1  0  0  0
 62 33  1  0  0  0  0
 34 63  1  1  0  0  0
 37 64  1  6  0  0  0
 38 65  1  4  0  0  0
 43 66  1  6  0  0  0
 44 67  1  1  0  0  0
 45 68  1  1  0  0  0
 46 69  1  4  0  0  0
 47 70  1  4  0  0  0
 48 71  1  6  0  0  0
 49 72  1  4  0  0  0
 50 73  1  4  0  0  0
 74 51  2  0  0  0  0
 75 52  2  0  0  0  0
 76  9  1  0  0  0  0
 77 10  1  0  0  0  0
 78 12  1  0  0  0  0
 79 13  1  0  0  0  0
 29 80  1  6  0  0  0
 30 81  1  1  0  0  0
 31 82  1  1  0  0  0
 34 83  1  6  0  0  0
 35 84  1  6  0  0  0
 36 85  1  1  0  0  0
 37 86  1  6  0  0  0
 39 87  1  1  0  0  0
 40 88  1  1  0  0  0
 41 89  1  1  0  0  0
 42 90  1  1  0  0  0
 43 91  1  6  0  0  0
 44 92  1  1  0  0  0
 45 93  1  1  0  0  0
 48 94  1  6  0  0  0
M  END


  Mrv1652305152112182D          

 94 97  0  0  1  0            999 V2000
   -6.6300    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -5.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -6.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    0.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9102   -5.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3871   -1.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1920   -5.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -6.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3825   -2.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -5.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8634   -1.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8550   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -4.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6438   -1.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6438   -4.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661   -0.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8154    0.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4487   -5.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3871   -4.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5055   -3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8870   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -2.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -4.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -2.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -4.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -6.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -6.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -7.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -5.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -3.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -5.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -6.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8675   -1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    1.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -4.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -7.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -4.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -1.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -4.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -3.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    0.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -4.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -4.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 29  2  1  1  0  0  0
 29 27  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
 35 26  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 20  1  0  0  0  0
 39 30  1  1  0  0  0
 40 31  1  1  0  0  0
 43 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 32  1  0  0  0  0
 41 45  1  1  0  0  0
 45 44  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 39  1  0  0  0  0
 52 40  1  0  0  0  0
 35 53  1  6  0  0  0
 53 38  2  0  0  0  0
 54 39  1  0  0  0  0
 54 46  2  0  0  0  0
 55 40  1  0  0  0  0
 55 49  2  0  0  0  0
 56 41  1  0  0  0  0
 56 47  2  0  0  0  0
 57 48  1  0  0  0  0
 57 50  2  0  0  0  0
 58 28  1  0  0  0  0
 58 36  1  0  0  0  0
 58 51  1  0  0  0  0
 59 27  1  0  0  0  0
 59 42  1  0  0  0  0
 59 52  1  0  0  0  0
 30 60  1  1  0  0  0
 31 61  1  1  0  0  0
 62 33  1  0  0  0  0
 34 63  1  1  0  0  0
 37 64  1  6  0  0  0
 38 65  1  4  0  0  0
 43 66  1  6  0  0  0
 44 67  1  1  0  0  0
 45 68  1  1  0  0  0
 46 69  1  4  0  0  0
 47 70  1  4  0  0  0
 48 71  1  6  0  0  0
 49 72  1  4  0  0  0
 50 73  1  4  0  0  0
 74 51  2  0  0  0  0
 75 52  2  0  0  0  0
 76  9  1  0  0  0  0
 77 10  1  0  0  0  0
 78 12  1  0  0  0  0
 79 13  1  0  0  0  0
 29 80  1  6  0  0  0
 30 81  1  1  0  0  0
 31 82  1  1  0  0  0
 34 83  1  6  0  0  0
 35 84  1  6  0  0  0
 36 85  1  1  0  0  0
 37 86  1  6  0  0  0
 39 87  1  1  0  0  0
 40 88  1  1  0  0  0
 41 89  1  1  0  0  0
 42 90  1  1  0  0  0
 43 91  1  6  0  0  0
 44 92  1  1  0  0  0
 45 93  1  1  0  0  0
 48 94  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020307

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(O)N=C(O)[C@@]2([H])N(C[C@]([H])(C)[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1

> <INCHI_KEY>
FAUOJMHVEYMQQG-HVYQDZECSA-N

> <FORMULA>
C52H81N7O16

> <MOLECULAR_WEIGHT>
1060.253

> <EXACT_MASS>
1059.573979556

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
110.97331704506206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-18-yl]octadeca-9,12-dienimidic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.244625926445605

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4047501780307896

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.853924695526133

> <JCHEM_PKA_STRONGEST_BASIC>
1.7795370629837621

> <JCHEM_POLAR_SURFACE_AREA>
385.64

> <JCHEM_REFRACTIVITY>
274.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-18-yl]octadeca-9,12-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -12.376   4.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.175   3.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.176 -10.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.195  -3.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.146   2.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.376   1.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.146   0.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.376  -1.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.146  -2.611   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.376  -3.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.836  -3.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.066  -5.279   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.526  -5.279   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.756  -3.945   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.526  -2.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.756  -1.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.216  -1.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.446  -2.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.906  -2.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.136  -3.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.540 -11.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.698  -9.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.928 -12.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.085 -10.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.614 -11.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.944  -3.756   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.442   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.129 -11.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.613   1.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.699 -10.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.923  -2.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.425 -10.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.200 -11.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.439 -12.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.714  -5.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.030 -10.315   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.612  -2.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.596  -3.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.659  -9.318   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.535  -3.037   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.535  -7.520   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.030  -0.242   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.122   1.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.038  -9.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.923  -8.188   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.944  -6.801   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.464  -9.753   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.659  -1.239   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.989  -6.049   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.494  -0.127   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.993 -10.088   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.668  -1.765   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -0.826  -5.279   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       1.612  -8.189   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.989  -4.509   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       9.668  -8.793   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       3.993  -0.469   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       5.494 -10.431   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.464  -0.804   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0       2.262 -11.955   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.038  -0.833   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.588 -12.397   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.554 -14.272   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.339  -1.501   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.826  -2.611   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.933   2.273   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.765 -10.592   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.195  -7.321   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.528  -7.255   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.234 -11.086   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.699  -0.035   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      12.512  -6.278   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.379   1.409   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.430 -11.521   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.796  -0.717   0.000  0.00  0.00           O+0
HETATM   76  H   UNK     0     -14.686  -2.611   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.146  -5.279   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.836  -6.612   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.756  -6.612   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.591   2.835   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.136  -9.088   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.807  -3.905   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.123 -13.536   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.254  -5.279   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.687  -8.814   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.884  -3.236   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.619  -8.114   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.148  -3.705   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.148  -6.852   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.687  -1.743   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.312   0.317   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.310  -8.857   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.650  -9.056   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.619  -2.443   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   76                                                  
CONECT   10    9   11   77                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   78                                                  
CONECT   13   12   14   79                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   38                                                       
CONECT   21   23   32                                                       
CONECT   22   24   32                                                       
CONECT   23   21   33                                                       
CONECT   24   22   33                                                       
CONECT   25   34   36                                                       
CONECT   26   35   37                                                       
CONECT   27   29   59                                                       
CONECT   28   34   58                                                       
CONECT   29    2   27   43   80                                             
CONECT   30    3   39   60   81                                             
CONECT   31    4   40   61   82                                             
CONECT   32   21   22   44                                                  
CONECT   33   23   24   62                                                  
CONECT   34   25   28   63   83                                             
CONECT   35   26   46   53   84                                             
CONECT   36   25   47   58   85                                             
CONECT   37   26   48   64   86                                             
CONECT   38   20   53   65                                                  
CONECT   39   30   51   54   87                                             
CONECT   40   31   52   55   88                                             
CONECT   41   45   49   56   89                                             
CONECT   42   43   50   59   90                                             
CONECT   43   29   42   66   91                                             
CONECT   44   32   45   67   92                                             
CONECT   45   41   44   68   93                                             
CONECT   46   35   54   69                                                  
CONECT   47   36   56   70                                                  
CONECT   48   37   57   71   94                                             
CONECT   49   41   55   72                                                  
CONECT   50   42   57   73                                                  
CONECT   51   39   58   74                                                  
CONECT   52   40   59   75                                                  
CONECT   53   35   38                                                       
CONECT   54   39   46                                                       
CONECT   55   40   49                                                       
CONECT   56   41   47                                                       
CONECT   57   48   50                                                       
CONECT   58   28   36   51                                                  
CONECT   59   27   42   52                                                  
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   43                                                            
CONECT   67   44                                                            
CONECT   68   45                                                            
CONECT   69   46                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   49                                                            
CONECT   73   50                                                            
CONECT   74   51                                                            
CONECT   75   52                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   48                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

Synonyms

Not Available

Molecular Formula

C₅₂H₈₁N₇O₁₆

Average Mass

1060.253

Monoisotopic Mass

1059.573979556

IUPAC Name

(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-18-yl]octadeca-9,12-dienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(O)N=C(O)[C@@]2([H])N(C[C@]([H])(C)[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(C)O

InChI Identifier

InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1

InChI Key

FAUOJMHVEYMQQG-HVYQDZECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Polyol
Azacycle
Organoheterocyclic compound
Alkanolamine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

echinocandin (CHEBI:315018 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.24	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	385.64 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	274.9 m³·mol⁻¹	ChemAxon
Polarizability	110.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	618.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	239.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	745.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	575.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	587.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	143.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2989.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	842.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	239.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	289.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	222.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	180.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	224.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	9.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	282.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	243.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	507.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1646.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1287.3

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human sputum; Human feces; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00016078

Chemspider ID

8073802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Echinocandin B

METLIN ID

Not Available

PubChem Compound

9898144

PDB ID

Not Available

ChEBI ID

315018

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Echinocandin B (MMDBc0020307)

MOL for #<Metabolite:0x0000564321a1d050>

3D MOL for #<Metabolite:0x0000564321a1d050>

3D SDF for #<Metabolite:0x0000564321a1d050>

3D-SDF for #<Metabolite:0x0000564321a1d050>

PDB for #<Metabolite:0x0000564321a1d050>

3D PDB for #<Metabolite:0x0000564321a1d050>

SMILES for #<Metabolite:0x0000564321a1d050>

INCHI for #<Metabolite:0x0000564321a1d050>

Structure for #<Metabolite:0x0000564321a1d050>

3D Structure for #<Metabolite:0x0000564321a1d050>