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Showing metabocard for Anidulafungin (HMDB0014506)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:38 UTC
HMDB IDHMDB0014506
Secondary Accession Numbers
  • HMDB14506
Metabolite Identification
Common NameAnidulafungin
DescriptionAnidulafungin, also known as eraxis, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Anidulafungin is a drug which is used for use in the treatment of the following fungal infections: candidemia and other forms of candida infections (intra-abdominal abscess, and peritonitis), aspergillus infections, and esophageal candidiasis. also considered an alternative treatment for oropharyngeal canaidiasis. Based on a literature review a significant number of articles have been published on Anidulafungin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014506 (Anidulafungin)

166548
  Mrv0541 02231214372D          

 87 93  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014506 (Anidulafungin)

HMDB0014506
     RDKit          3D
Anidulafungin
155161  0  0  0  0  0  0  0  0999 V2000
   19.8311    0.4457   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5496    0.5816    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4744   -0.1712   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8198   -1.6060   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8791   -2.4452   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6106   -2.6005   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4163   -2.0928   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -2.9666   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -2.5263    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7811   -1.1991   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014506 (Anidulafungin)

166548
  Mrv0541 02231214372D          

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   16.1079   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014506

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

> <INCHI_KEY>
JHVAMHSQVVQIOT-MFAJLEFUSA-N

> <FORMULA>
C58H73N7O17

> <MOLECULAR_WEIGHT>
1140.2369

> <EXACT_MASS>
1139.506293945

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
122.37763185616006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
-1.4572171509999994

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.029550725960197

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457179266012721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.484584020108345

> <JCHEM_POLAR_SURFACE_AREA>
377.41999999999985

> <JCHEM_REFRACTIVITY>
292.29319999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anidulafungin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014506 (Anidulafungin)

HMDB0014506
     RDKit          3D
Anidulafungin
155161  0  0  0  0  0  0  0  0999 V2000
   19.8311    0.4457   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5496    0.5816    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4744   -0.1712   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8198   -1.6060   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8791   -2.4452   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6106   -2.6005   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4163   -2.0928   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -2.9666   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -2.5263    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7811   -1.1991   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4193   -0.7227    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.3553   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.8214   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    0.2190    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    0.7369    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    2.0965    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    2.5751    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.7350    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.2745    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    3.4777    1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.4696    1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    1.9851    1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7544    2.0680    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0297    0.6515   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7547    3.0018   -0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8051    2.2025    0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9147    1.1406    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4709    1.3427    2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -0.2757    1.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7136   -1.1772    1.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2148   -2.4968    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6322   -1.0470   -0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9571   -1.3114   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7593   -2.0155    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6006   -2.2520   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6429   -3.1452   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8782   -3.8205    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9191   -4.7248    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0430   -3.5789    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9948   -2.6880    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798   -0.6738    2.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -1.7232    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805   -2.5320    3.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -2.0371    1.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9742   -3.1096    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -4.3268    1.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7144   -5.4483    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -4.0389    2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -2.6470    2.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.9334    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -2.1844    3.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.8805    1.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7856   -1.5849    0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3023   -2.3065    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -2.4225   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0502    2.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.3232    2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    2.0284    3.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.3922    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.0797    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -0.8636    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877   -1.3340    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -0.3555   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0712   -0.7893   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3855    1.4052   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549    0.1455   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5266   -0.3140    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2724    1.6586    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715    0.1372    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5637   -0.0979    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2532    0.3304   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   -1.6959   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9256   -2.0689   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3964   -3.4719   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6721   -3.9990   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322   -3.2130    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    0.8374   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014506 (Anidulafungin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 166548                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      15.533   5.189   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.611   1.932   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.462   2.687   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.818  -5.161   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.676   6.529   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.048   0.499   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.563  -2.852   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.574  -2.505   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.867  -1.431   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.540   2.318   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.343   1.138   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.473  -7.091   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.463   4.945   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.472  -3.808   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.582   0.701   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.406   4.835   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.185   1.160   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      11.677   4.219   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.011  -1.172   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      13.536   0.999   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.676   3.448   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.010  -0.402   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      11.358  -4.897   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      12.447  -0.833   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.031   6.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.995   5.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.165   3.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.601   5.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.430   7.783   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.344   3.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.935   2.486   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.010   4.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.677  -0.402   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.755  -1.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.589  -3.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.868  -3.474   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.010   5.759   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.625  -0.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.010   1.138   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.344  -1.172   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.011  -2.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.625  -1.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.676   1.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.846  -4.498   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.000   2.318   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.536  -2.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.780   7.092   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.049  -2.321   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.908  -5.614   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.473   3.765   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.960  -3.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.405  -5.251   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.956   4.033   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.843  -0.182   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.430   5.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.967   2.853   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.377  -0.048   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.913   5.747   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.450   3.121   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.923   4.568   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.028   1.348   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.261  -1.309   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.562   1.482   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.795  -1.175   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.446   0.220   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.980   0.355   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.631   1.750   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.863  -0.907   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.165   1.885   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.397  -0.773   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      23.048   0.623   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.582   0.757   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      25.465  -0.504   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.233   2.153   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      27.000  -0.370   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      26.767   2.287   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      27.651   1.026   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      31.602   0.033   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      30.068  -0.102   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      32.486  -1.229   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      34.020  -1.095   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      34.903  -2.356   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      14.473   3.787   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.876   4.873   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.677   0.908   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.240   0.691   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.492  -5.759   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   35                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   42                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   45                                                            
CONECT   11   43                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   51                                                            
CONECT   15   54                                                            
CONECT   16   60                                                            
CONECT   17   77   79                                                       
CONECT   18   27   28   30                                                  
CONECT   19   33   36   41                                                  
CONECT   20   31   38                                                       
CONECT   21   32   43                                                       
CONECT   22   39   40                                                       
CONECT   23   44   51                                                       
CONECT   24   48   54                                                       
CONECT   25   26   28   29                                                  
CONECT   26    1   25   27                                                  
CONECT   27   18   26   31   83                                             
CONECT   28   18   25                                                       
CONECT   29   25                                                            
CONECT   30    2   18   32                                                  
CONECT   31    3   20   27                                                  
CONECT   32   21   30   37   84                                             
CONECT   33   19   34   40   85                                             
CONECT   34   33   35                                                       
CONECT   35    4   34   36                                                  
CONECT   36   19   35                                                       
CONECT   37    5   32   47                                                  
CONECT   38    6   20   42                                                  
CONECT   39   22   43   45   86                                             
CONECT   40    8   22   33                                                  
CONECT   41    9   19   44                                                  
CONECT   42    7   38   46                                                  
CONECT   43   11   21   39                                                  
CONECT   44   23   41   49   87                                             
CONECT   45   10   39   50                                                  
CONECT   46   42   48                                                       
CONECT   47   37                                                            
CONECT   48   24   46   51                                                  
CONECT   49   12   44   52                                                  
CONECT   50   13   45   53                                                  
CONECT   51   14   23   48                                                  
CONECT   52   49                                                            
CONECT   53   50   55   56                                                  
CONECT   54   15   24   57                                                  
CONECT   55   53   58                                                       
CONECT   56   53   59                                                       
CONECT   57   54   61   62                                                  
CONECT   58   55   60                                                       
CONECT   59   56   60                                                       
CONECT   60   16   58   59                                                  
CONECT   61   57   63                                                       
CONECT   62   57   64                                                       
CONECT   63   61   65                                                       
CONECT   64   62   65                                                       
CONECT   65   63   64   66                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   69                                                       
CONECT   68   66   70                                                       
CONECT   69   67   71                                                       
CONECT   70   68   71                                                       
CONECT   71   69   70   72                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   75                                                       
CONECT   74   72   76                                                       
CONECT   75   73   77                                                       
CONECT   76   74   77                                                       
CONECT   77   17   75   76                                                  
CONECT   78   79   80                                                       
CONECT   79   17   78                                                       
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   27                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   39                                                            
CONECT   87   44                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END
Download

3D PDB for HMDB0014506 (Anidulafungin)

COMPND    HMDB0014506
HETATM    1  C1  UNL     1      19.831   0.446  -0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.550   0.582   0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.474  -0.171  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.820  -1.606  -0.399  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.879  -2.445  -1.198  1.00  0.00           C  
HETATM    6  O1  UNL     1      15.611  -2.601  -0.856  1.00  0.00           O  
HETATM    7  C6  UNL     1      14.416  -2.093  -0.649  1.00  0.00           C  
HETATM    8  C7  UNL     1      13.394  -2.967  -0.231  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.116  -2.526   0.007  1.00  0.00           C  
HETATM   10  C9  UNL     1      11.781  -1.199  -0.155  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.419  -0.723   0.085  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.964   0.355  -0.641  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.664   0.821  -0.437  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.828   0.219   0.478  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.482   0.737   0.681  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.211   2.097   0.547  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.920   2.575   0.747  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.885   1.735   1.078  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.563   2.274   1.298  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.458   3.478   1.650  1.00  0.00           O  
HETATM   21  N1  UNL     1       1.409   1.470   1.122  1.00  0.00           N  
HETATM   22  C19 UNL     1       0.056   1.985   1.344  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.754   2.068   0.081  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.024   3.501  -0.327  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.685   3.714  -1.661  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.473   3.885  -0.156  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.630   4.806   0.902  1.00  0.00           O  
HETATM   28  N2  UNL     1      -3.070   4.358  -1.387  1.00  0.00           N  
HETATM   29  C23 UNL     1      -4.411   4.126  -1.779  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.069   5.073  -2.273  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.091   2.808  -1.636  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.293   1.699  -2.286  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.030   0.652  -1.448  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.026   1.312  -3.555  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.958   0.165  -3.352  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.780   2.621  -3.806  1.00  0.00           C  
HETATM   37  N3  UNL     1      -6.290   2.849  -2.452  1.00  0.00           N  
HETATM   38  C29 UNL     1      -7.600   3.075  -2.010  1.00  0.00           C  
HETATM   39  O7  UNL     1      -8.187   4.070  -2.592  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.380   2.352  -1.002  1.00  0.00           C  
HETATM   41  C31 UNL     1      -9.755   3.002  -0.905  1.00  0.00           C  
HETATM   42  C32 UNL     1      -9.710   4.320  -0.214  1.00  0.00           C  
HETATM   43  O8  UNL     1     -10.331   3.159  -2.161  1.00  0.00           O  
HETATM   44  N4  UNL     1      -7.805   2.202   0.289  1.00  0.00           N  
HETATM   45  C33 UNL     1      -7.915   1.141   1.169  1.00  0.00           C  
HETATM   46  O9  UNL     1      -8.471   1.343   2.318  1.00  0.00           O  
HETATM   47  C34 UNL     1      -7.471  -0.276   1.002  1.00  0.00           C  
HETATM   48  C35 UNL     1      -8.714  -1.177   1.101  1.00  0.00           C  
HETATM   49  O10 UNL     1      -8.215  -2.497   1.089  1.00  0.00           O  
HETATM   50  C36 UNL     1      -9.632  -1.047  -0.066  1.00  0.00           C  
HETATM   51  O11 UNL     1      -8.957  -1.311  -1.263  1.00  0.00           O  
HETATM   52  C37 UNL     1     -10.759  -2.015   0.101  1.00  0.00           C  
HETATM   53  C38 UNL     1     -11.601  -2.252  -0.982  1.00  0.00           C  
HETATM   54  C39 UNL     1     -12.643  -3.145  -0.861  1.00  0.00           C  
HETATM   55  C40 UNL     1     -12.878  -3.820   0.318  1.00  0.00           C  
HETATM   56  O12 UNL     1     -13.919  -4.725   0.469  1.00  0.00           O  
HETATM   57  C41 UNL     1     -12.043  -3.579   1.374  1.00  0.00           C  
HETATM   58  C42 UNL     1     -10.995  -2.688   1.272  1.00  0.00           C  
HETATM   59  N5  UNL     1      -6.680  -0.674   2.183  1.00  0.00           N  
HETATM   60  C43 UNL     1      -5.771  -1.723   2.269  1.00  0.00           C  
HETATM   61  O13 UNL     1      -5.880  -2.532   3.253  1.00  0.00           O  
HETATM   62  C44 UNL     1      -4.652  -2.037   1.338  1.00  0.00           C  
HETATM   63  C45 UNL     1      -4.974  -3.110   0.339  1.00  0.00           C  
HETATM   64  C46 UNL     1      -5.019  -4.327   1.234  1.00  0.00           C  
HETATM   65  O14 UNL     1      -4.714  -5.448   0.459  1.00  0.00           O  
HETATM   66  C47 UNL     1      -3.951  -4.039   2.263  1.00  0.00           C  
HETATM   67  N6  UNL     1      -3.582  -2.647   2.098  1.00  0.00           N  
HETATM   68  C48 UNL     1      -2.446  -1.933   2.558  1.00  0.00           C  
HETATM   69  O15 UNL     1      -2.002  -2.184   3.706  1.00  0.00           O  
HETATM   70  C49 UNL     1      -1.724  -0.881   1.757  1.00  0.00           C  
HETATM   71  C50 UNL     1      -0.786  -1.585   0.769  1.00  0.00           C  
HETATM   72  C51 UNL     1       0.302  -2.307   1.507  1.00  0.00           C  
HETATM   73  O16 UNL     1      -1.505  -2.423  -0.085  1.00  0.00           O  
HETATM   74  N7  UNL     1      -0.920  -0.050   2.598  1.00  0.00           N  
HETATM   75  C52 UNL     1      -0.616   1.323   2.481  1.00  0.00           C  
HETATM   76  O17 UNL     1      -0.982   2.028   3.505  1.00  0.00           O  
HETATM   77  C53 UNL     1       4.133   0.392   1.214  1.00  0.00           C  
HETATM   78  C54 UNL     1       5.425  -0.080   1.013  1.00  0.00           C  
HETATM   79  C55 UNL     1       8.317  -0.864   1.191  1.00  0.00           C  
HETATM   80  C56 UNL     1       9.588  -1.334   1.006  1.00  0.00           C  
HETATM   81  C57 UNL     1      12.780  -0.355  -0.561  1.00  0.00           C  
HETATM   82  C58 UNL     1      14.071  -0.789  -0.804  1.00  0.00           C  
HETATM   83  H1  UNL     1      20.385   1.405  -0.244  1.00  0.00           H  
HETATM   84  H2  UNL     1      19.655   0.145  -1.274  1.00  0.00           H  
HETATM   85  H3  UNL     1      20.527  -0.314   0.232  1.00  0.00           H  
HETATM   86  H4  UNL     1      18.272   1.659   0.624  1.00  0.00           H  
HETATM   87  H5  UNL     1      18.671   0.137   1.549  1.00  0.00           H  
HETATM   88  H6  UNL     1      16.564  -0.098   0.424  1.00  0.00           H  
HETATM   89  H7  UNL     1      17.253   0.330  -1.189  1.00  0.00           H  
HETATM   90  H8  UNL     1      18.847  -1.696  -0.836  1.00  0.00           H  
HETATM   91  H9  UNL     1      17.889  -2.038   0.631  1.00  0.00           H  
HETATM   92  H10 UNL     1      16.926  -2.069  -2.294  1.00  0.00           H  
HETATM   93  H11 UNL     1      17.396  -3.472  -1.354  1.00  0.00           H  
HETATM   94  H12 UNL     1      13.672  -3.999  -0.109  1.00  0.00           H  
HETATM   95  H13 UNL     1      11.332  -3.213   0.330  1.00  0.00           H  
HETATM   96  H14 UNL     1      10.593   0.837  -1.357  1.00  0.00           H  
HETATM   97  H15 UNL     1       8.329   1.675  -1.023  1.00  0.00           H  
HETATM   98  H16 UNL     1       7.004   2.787   0.287  1.00  0.00           H  
HETATM   99  H17 UNL     1       4.782   3.652   0.624  1.00  0.00           H  
HETATM  100  H18 UNL     1       1.517   0.484   0.825  1.00  0.00           H  
HETATM  101  H19 UNL     1       0.264   3.050   1.719  1.00  0.00           H  
HETATM  102  H20 UNL     1      -0.111   1.634  -0.738  1.00  0.00           H  
HETATM  103  H21 UNL     1      -1.673   1.459   0.071  1.00  0.00           H  
HETATM  104  H22 UNL     1      -0.345   4.134   0.281  1.00  0.00           H  
HETATM  105  H23 UNL     1      -0.155   4.539  -1.787  1.00  0.00           H  
HETATM  106  H24 UNL     1      -3.007   2.973   0.184  1.00  0.00           H  
HETATM  107  H25 UNL     1      -3.581   4.763   1.165  1.00  0.00           H  
HETATM  108  H26 UNL     1      -2.433   4.917  -2.021  1.00  0.00           H  
HETATM  109  H27 UNL     1      -5.278   2.561  -0.577  1.00  0.00           H  
HETATM  110  H28 UNL     1      -3.331   2.139  -2.615  1.00  0.00           H  
HETATM  111  H29 UNL     1      -4.705   0.657  -0.693  1.00  0.00           H  
HETATM  112  H30 UNL     1      -4.318   1.148  -4.394  1.00  0.00           H  
HETATM  113  H31 UNL     1      -6.152  -0.316  -4.341  1.00  0.00           H  
HETATM  114  H32 UNL     1      -6.896   0.464  -2.870  1.00  0.00           H  
HETATM  115  H33 UNL     1      -5.427  -0.601  -2.749  1.00  0.00           H  
HETATM  116  H34 UNL     1      -6.524   2.563  -4.585  1.00  0.00           H  
HETATM  117  H35 UNL     1      -5.011   3.407  -3.976  1.00  0.00           H  
HETATM  118  H36 UNL     1      -8.583   1.328  -1.402  1.00  0.00           H  
HETATM  119  H37 UNL     1     -10.469   2.342  -0.329  1.00  0.00           H  
HETATM  120  H38 UNL     1     -10.280   4.306   0.755  1.00  0.00           H  
HETATM  121  H39 UNL     1      -8.675   4.704  -0.059  1.00  0.00           H  
HETATM  122  H40 UNL     1     -10.224   5.075  -0.842  1.00  0.00           H  
HETATM  123  H41 UNL     1     -10.700   4.069  -2.299  1.00  0.00           H  
HETATM  124  H42 UNL     1      -7.227   3.037   0.632  1.00  0.00           H  
HETATM  125  H43 UNL     1      -7.002  -0.482   0.058  1.00  0.00           H  
HETATM  126  H44 UNL     1      -9.170  -0.917   2.058  1.00  0.00           H  
HETATM  127  H45 UNL     1      -8.266  -2.861   0.190  1.00  0.00           H  
HETATM  128  H46 UNL     1     -10.099  -0.053  -0.164  1.00  0.00           H  
HETATM  129  H47 UNL     1      -9.429  -1.994  -1.806  1.00  0.00           H  
HETATM  130  H48 UNL     1     -11.446  -1.732  -1.941  1.00  0.00           H  
HETATM  131  H49 UNL     1     -13.326  -3.356  -1.692  1.00  0.00           H  
HETATM  132  H50 UNL     1     -13.796  -5.701   0.263  1.00  0.00           H  
HETATM  133  H51 UNL     1     -12.188  -4.091   2.335  1.00  0.00           H  
HETATM  134  H52 UNL     1     -10.363  -2.539   2.148  1.00  0.00           H  
HETATM  135  H53 UNL     1      -6.854  -0.084   3.026  1.00  0.00           H  
HETATM  136  H54 UNL     1      -4.303  -1.101   0.832  1.00  0.00           H  
HETATM  137  H55 UNL     1      -4.123  -3.220  -0.333  1.00  0.00           H  
HETATM  138  H56 UNL     1      -5.860  -2.930  -0.256  1.00  0.00           H  
HETATM  139  H57 UNL     1      -6.020  -4.441   1.691  1.00  0.00           H  
HETATM  140  H58 UNL     1      -4.037  -5.240  -0.238  1.00  0.00           H  
HETATM  141  H59 UNL     1      -3.116  -4.747   2.059  1.00  0.00           H  
HETATM  142  H60 UNL     1      -4.317  -4.228   3.303  1.00  0.00           H  
HETATM  143  H61 UNL     1      -2.517  -0.347   1.219  1.00  0.00           H  
HETATM  144  H62 UNL     1      -0.323  -0.822   0.115  1.00  0.00           H  
HETATM  145  H63 UNL     1       0.702  -3.109   0.853  1.00  0.00           H  
HETATM  146  H64 UNL     1       1.163  -1.674   1.788  1.00  0.00           H  
HETATM  147  H65 UNL     1      -0.100  -2.703   2.461  1.00  0.00           H  
HETATM  148  H66 UNL     1      -2.111  -1.866  -0.626  1.00  0.00           H  
HETATM  149  H67 UNL     1      -0.501  -0.583   3.444  1.00  0.00           H  
HETATM  150  H68 UNL     1       3.362  -0.339   1.473  1.00  0.00           H  
HETATM  151  H69 UNL     1       5.656  -1.137   1.115  1.00  0.00           H  
HETATM  152  H70 UNL     1       7.697  -1.369   1.922  1.00  0.00           H  
HETATM  153  H71 UNL     1      10.004  -2.183   1.550  1.00  0.00           H  
HETATM  154  H72 UNL     1      12.543   0.700  -0.698  1.00  0.00           H  
HETATM  155  H73 UNL     1      14.789  -0.052  -1.136  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3   86   87
CONECT    3    4   88   89
CONECT    4    5   90   91
CONECT    5    6   92   93
CONECT    6    7
CONECT    7    8    8   82
CONECT    8    9   94
CONECT    9   10   10   95
CONECT   10   11   81
CONECT   11   12   12   80
CONECT   12   13   96
CONECT   13   14   14   97
CONECT   14   15   79
CONECT   15   16   16   78
CONECT   16   17   98
CONECT   17   18   18   99
CONECT   18   19   77
CONECT   19   20   20   21
CONECT   21   22  100
CONECT   22   23   75  101
CONECT   23   24  102  103
CONECT   24   25   26  104
CONECT   25  105
CONECT   26   27   28  106
CONECT   27  107
CONECT   28   29  108
CONECT   29   30   30   31
CONECT   31   32   37  109
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   36  112
CONECT   35  113  114  115
CONECT   36   37  116  117
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   44  118
CONECT   41   42   43  119
CONECT   42  120  121  122
CONECT   43  123
CONECT   44   45  124
CONECT   45   46   46   47
CONECT   47   48   59  125
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51   52  128
CONECT   51  129
CONECT   52   53   53   58
CONECT   53   54  130
CONECT   54   55   55  131
CONECT   55   56   57
CONECT   56  132
CONECT   57   58   58  133
CONECT   58  134
CONECT   59   60  135
CONECT   60   61   61   62
CONECT   62   63   67  136
CONECT   63   64  137  138
CONECT   64   65   66  139
CONECT   65  140
CONECT   66   67  141  142
CONECT   67   68
CONECT   68   69   69   70
CONECT   70   71   74  143
CONECT   71   72   73  144
CONECT   72  145  146  147
CONECT   73  148
CONECT   74   75  149
CONECT   75   76   76
CONECT   77   78   78  150
CONECT   78  151
CONECT   79   80   80  152
CONECT   80  153
CONECT   81   82   82  154
CONECT   82  155
END
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SMILES for HMDB0014506 (Anidulafungin)

[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O
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INCHI for HMDB0014506 (Anidulafungin)

InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AnidulafunginaChEBI
AnidulafungineChEBI
AnidulafunginumChEBI
EraxisChEBI
1-((4R,5R)-4,5-Dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)-echinocandin bHMDB
Chemical FormulaC58H73N7O17
Average Molecular Weight1140.2369
Monoisotopic Molecular Weight1139.506293945
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide
Traditional Nameanidulafungin
CAS Registry Number166663-25-8
SMILES
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O
InChI Identifier
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
InChI KeyJHVAMHSQVVQIOT-MFAJLEFUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Imidolactam
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Heteroaromatic compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.056 g/LNot Available
LogP2.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+322.032859911
AllCCS[M+H-H2O]+322.832859911
AllCCS[M+NH4]+321.332859911
AllCCS[M+Na]+321.132859911
AllCCS[M-H]-276.232859911
AllCCS[M+Na-2H]-281.932859911
AllCCS[M+HCOO]-288.032859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00362 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00362 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00362
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID145752
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnidulafungin
METLIN IDNot Available
PubChem Compound166548
PDB IDNot Available
ChEBI ID55346
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Vazquez JA: Anidulafungin: a new echinocandin with a novel profile. Clin Ther. 2005 Jun;27(6):657-73. [PubMed:16117974 ]
  2. Vazquez JA, Sobel JD: Anidulafungin: a novel echinocandin. Clin Infect Dis. 2006 Jul 15;43(2):215-22. Epub 2006 Jun 9. [PubMed:16779750 ]
  3. Vazquez JA: The safety of anidulafungin. Expert Opin Drug Saf. 2006 Nov;5(6):751-8. [PubMed:17044802 ]
  4. Cappelletty D, Eiselstein-McKitrick K: The echinocandins. Pharmacotherapy. 2007 Mar;27(3):369-88. [PubMed:17316149 ]
  5. Estes KE, Penzak SR, Calis KA, Walsh TJ: Pharmacology and antifungal properties of anidulafungin, a new echinocandin. Pharmacotherapy. 2009 Jan;29(1):17-30. doi: 10.1592/phco.29.1.17. [PubMed:19113794 ]
  6. Morace G, Borghi E, Iatta R, Montagna MT: Anidulafungin, a new echinocandin: in vitro activity. Drugs. 2009;69 Suppl 1:91-4. doi: 10.2165/11315560-000000000-00000. [PubMed:19877740 ]
  7. Menichetti F: Anidulafungin, a new echinocandin: effectiveness and tolerability. Drugs. 2009;69 Suppl 1:95-7. doi: 10.2165/11315570-000000000-00000. [PubMed:19877741 ]
  8. Grover ND: Echinocandins: A ray of hope in antifungal drug therapy. Indian J Pharmacol. 2010 Feb;42(1):9-11. doi: 10.4103/0253-7613.62396. [PubMed:20606829 ]