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Showing metabocard for Caspofungin (HMDB0014661)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1)transporters (5) Show 6 proteinsXML
enzymes (1)transporters (5) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:42 UTC
HMDB IDHMDB0014661
Secondary Accession Numbers
  • HMDB14661
Metabolite Identification
Common NameCaspofungin
DescriptionCaspofungin, also known as cancidas, 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. Slowly metabolized by peptide hydrolysis and N-acetylation in liver. Caspofungin is a drug which is used for the treatment of esophageal candidiasis and invasive aspergillosis in patients who are refractory to or intolerant of other therapies. In clinical studies and postmarketing reports, the side effects seen in 1% or more of the patients were as follows:Gastrointestinal system: nausea, vomiting, abdominal pain, and diarrheaCentral nervous system: headacheWhole body: fever, phlebitis or thrombophlebitis, complications at the intravenous cannulation site (e.g. induration), unspecified pain, flu-like syndrome, myalgia, chills, and paresthesiaRespiratory: dyspneaRenal: increased plasma creatinineHematological: anemiaElectrolytes: hypokalemiaLiver: increased liver enzymes (asymptomatic)Hypersensitivity: rash, facial edema, pruritusOther: tachycardiaAdditionally, infrequent cases of symptomatic liver damage, peripheral edema and swelling, and hypercalcemia have been seen. Caspofungin is a very strong basic compound (based on its pKa). Dosage reduction in patients with moderately impaired liver function is recommended. An initial dose of 70 mg by intravenous infusion is given followed by 50 mg intravenous daily.
Structure
Data?1582753205
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014661 (Caspofungin)


  Mrv0541 02231214442D          

 77 80  0  0  0  0            999 V2000
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    0.9096    1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0014661 (Caspofungin)

HMDB0014661
     RDKit          3D
Caspofungin
165168  0  0  0  0  0  0  0  0999 V2000
   12.4934    1.6451    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257    0.2431    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4340   -0.5476    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.5876   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1517   -1.9228    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614   -2.8083    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241   -4.1681    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -2.1811   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2852    1.1903   -3.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014661 (Caspofungin)


  Mrv0541 02231214442D          

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    4.7003    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 20  1  1  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014661

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1

> <INCHI_KEY>
JYIKNQVWKBUSNH-QWDBRQCVSA-N

> <FORMULA>
C52H88N10O15

> <MOLECULAR_WEIGHT>
1093.3131

> <EXACT_MASS>
1092.643062196

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
117.51790506775998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-10,12-dimethyltetradecanamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-4.824428610646292

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.287310993586567

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752074792557577

> <JCHEM_PKA_STRONGEST_BASIC>
9.75694406706686

> <JCHEM_POLAR_SURFACE_AREA>
412.03000000000003

> <JCHEM_REFRACTIVITY>
278.7797

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caspofungin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014661 (Caspofungin)

HMDB0014661
     RDKit          3D
Caspofungin
165168  0  0  0  0  0  0  0  0999 V2000
   12.4934    1.6451    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257    0.2431    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4340   -0.5476    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.5876   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1517   -1.9228    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614   -2.8083    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241   -4.1681    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -2.1811   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -3.0866   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -2.5533   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.3330   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -0.9924   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.1625   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6553   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.1903   -3.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.2634   -2.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.9676   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.7172   -1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.3629   -0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4135   -1.0666   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.1221   -0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028   -3.2518   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -2.4262    0.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7157   -2.5826    1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -3.5282    2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5391    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -4.6926    3.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.4290   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.4541   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.4612   -2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -2.4192   -1.9122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7040   -1.8916   -2.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4312   -1.5507   -3.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -3.1777   -2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -4.2191   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -3.2372   -0.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -3.1446    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -4.0715    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.1950    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3658   -1.9010    0.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0353   -1.2740    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159   -3.2673    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5378   -3.0911    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614   -4.3475    0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.0879    1.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    0.2593    2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.5442    3.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.4393    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1053    1.6413    0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1389    2.8562    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031    1.9739    2.1190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1900    3.0925    2.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2676    2.4319    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8488    3.3416    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451    3.8054    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8626    3.3565    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1605    3.8546    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2888    2.4942    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9853    2.0147    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.5058    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    2.4875   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    2.1029   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    3.8382    0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0368    4.9058   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    6.1507    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2865    6.7024    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6555    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    4.4327    1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.0460    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    3.7899    2.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    3.8334    0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7691    4.4039   -0.6883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081    5.8952   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    4.4702   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    2.5389    0.8971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.2181    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.5522    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521    1.7347    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773    2.2835    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293    2.1431    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6500    0.2782    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1857   -0.3020    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4827   -0.0084    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   -0.4071   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374   -1.5556   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    0.2699   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5412   -1.7928    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0868   -2.4375    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000   -2.9909   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   -4.0830    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124   -4.6786    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929   -4.8555    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1536   -1.1651   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -2.0393    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -4.0059   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -3.5294   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -2.3768   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -3.3863   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -0.4806   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -1.5378   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -0.7658   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.8984   -3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576    1.0525   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.0310   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.2227   -4.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    1.4029   -5.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    2.0502   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    1.6634   -4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.8677   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    0.1317   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.0441    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.0769   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -1.7367   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -3.2450   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -3.4383   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.6942    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -3.4177    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -4.5691    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7163   -2.6565    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0347   -3.1561   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0544   -0.8336   -4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818   -3.0167   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -3.5070   -3.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -5.0137   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -4.5712   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -2.8421    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4511   -1.4587   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386   -0.7286    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -3.9340    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0656   -3.7555    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0723   -2.4784    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8368   -4.4426   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1532   -1.4476    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    2.3829    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    0.8853    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547    3.0464   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8016    1.2102    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796    2.8762    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489    3.7148    3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6239    4.4982    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9553    3.3810    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8517    2.1486   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6391    1.3084    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.8265   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    3.9529    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    4.8463   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    4.8313   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    6.8858   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    5.9684    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    5.2449    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    6.3474    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    4.5493    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    3.9069   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    6.1272   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    6.5612   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    6.1197    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    4.6748   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.6083    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014661 (Caspofungin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.382   7.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.922   7.205   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.692   5.871   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.612   5.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.232   5.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.382   4.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.612   3.204   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.698   1.870   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.928   0.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.612   0.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.698  -0.797   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.002   7.205   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -3.692   8.539   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -0.612   8.539   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.382   1.870   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.928   3.204   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.382  -0.797   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.922  -0.797   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.612  -2.131   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.825   4.865   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.232   8.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.002   9.872   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.542   9.872   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.001   4.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.380   5.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.458   4.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.744   3.041   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -6.226   3.298   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -7.637   7.025   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.200  -3.554   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.028  -4.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.284  -3.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.923  -2.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.707  -4.335   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.697  -3.915   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.133  -5.392   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -3.758  -2.799   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.737   1.806   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.447   0.440   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.199   1.875   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      -5.619  -0.858   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -6.329  -2.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.501  -3.523   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.867  -2.293   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.962  -4.992   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.466  -5.327   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.927  -6.796   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.921  -6.127   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.507  -4.193   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.463  -6.681   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.331  -7.953   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.663  -9.341   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.127  -9.456   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.259  -8.184   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.531 -10.613   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.986   0.371   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.814   1.670   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.353   1.602   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0     -11.181   2.900   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      -8.696  -0.995   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.108   5.693   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.774   4.923   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.774   3.383   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.108   2.613   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.441   3.383   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.441   4.923   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.440   5.693   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.107   4.923   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.107   3.383   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.440   2.613   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.773   5.693   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.439   4.923   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.773   2.613   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.106   5.693   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.108   1.073   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.440   1.073   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.106   7.233   0.000  0.00  0.00           O+0
CONECT    1    2    4   14                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   12   24                                                  
CONECT    6    4    7   20                                                  
CONECT    7    6   15   16                                                  
CONECT    8    9                                                            
CONECT    9    8   11   10                                                  
CONECT   10    9   15   17                                                  
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    2   21                                                       
CONECT   14    1                                                            
CONECT   15    7   10                                                       
CONECT   16    7                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   30   33                                                  
CONECT   20    6   74                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   28   25    5                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   24   27   38                                                  
CONECT   29   25                                                            
CONECT   30   19   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   19   32                                                       
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   43                                                       
CONECT   38   28   40   39                                                  
CONECT   39   41   56   38                                                  
CONECT   40   38                                                            
CONECT   41   39   42                                                       
CONECT   42   41   44   43                                                  
CONECT   43   37   42   45                                                  
CONECT   44   42                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   50   54                                                  
CONECT   48   45                                                            
CONECT   49   46                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   47   53                                                       
CONECT   55   52                                                            
CONECT   56   39   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   56                                                            
CONECT   61   62   66                                                       
CONECT   62   61   67                                                       
CONECT   63   64   70                                                       
CONECT   64   63   65   75                                                  
CONECT   65   64   66                                                       
CONECT   66   61   65                                                       
CONECT   67   62   68                                                       
CONECT   68   67   71                                                       
CONECT   69   70   73                                                       
CONECT   70   63   69   76                                                  
CONECT   71   68   72                                                       
CONECT   72   71   74                                                       
CONECT   73   69                                                            
CONECT   74   72   77   20                                                  
CONECT   75   64                                                            
CONECT   76   70                                                            
CONECT   77   74                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END
Download

3D PDB for HMDB0014661 (Caspofungin)

COMPND    HMDB0014661
HETATM    1  C1  UNL     1      12.493   1.645   1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.226   0.243   1.747  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.434  -0.548   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.256  -0.588  -0.585  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.152  -1.923   1.211  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.361  -2.808   0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.124  -4.168   0.909  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.042  -2.181  -0.061  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.256  -3.087  -0.951  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.959  -2.553  -1.451  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.069  -1.333  -2.318  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.621  -0.992  -2.752  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.634   0.162  -3.676  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.375   0.655  -4.280  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.285   1.190  -3.519  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.506   0.263  -2.581  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.719  -0.968  -2.950  1.00  0.00           O  
HETATM   18  N1  UNL     1       1.780   0.717  -1.617  1.00  0.00           N  
HETATM   19  C17 UNL     1       0.884   0.363  -0.536  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.414  -1.067  -0.080  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.555  -2.122  -0.677  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.303  -3.252  -0.924  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.730  -2.426   0.036  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.716  -2.583   1.412  1.00  0.00           N  
HETATM   25  C21 UNL     1      -0.085  -3.528   2.182  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.383  -3.539   2.383  1.00  0.00           C  
HETATM   27  N3  UNL     1       1.707  -4.693   3.262  1.00  0.00           N  
HETATM   28  N4  UNL     1      -1.723  -1.429  -0.399  1.00  0.00           N  
HETATM   29  C23 UNL     1      -2.516  -1.454  -1.524  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.382  -0.461  -2.379  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.484  -2.419  -1.912  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.704  -1.892  -2.657  1.00  0.00           C  
HETATM   33  O4  UNL     1      -4.431  -1.551  -3.966  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.552  -3.178  -2.715  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.741  -4.219  -1.917  1.00  0.00           C  
HETATM   36  N5  UNL     1      -4.161  -3.237  -0.931  1.00  0.00           N  
HETATM   37  C28 UNL     1      -4.239  -3.145   0.454  1.00  0.00           C  
HETATM   38  O5  UNL     1      -3.542  -4.072   1.050  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.960  -2.195   1.339  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.366  -1.901   0.913  1.00  0.00           C  
HETATM   41  O6  UNL     1      -7.035  -1.274   1.978  1.00  0.00           O  
HETATM   42  C31 UNL     1      -7.116  -3.267   0.850  1.00  0.00           C  
HETATM   43  C32 UNL     1      -8.538  -3.091   0.431  1.00  0.00           C  
HETATM   44  N6  UNL     1      -9.261  -4.347   0.372  1.00  0.00           N  
HETATM   45  N7  UNL     1      -4.173  -1.088   1.788  1.00  0.00           N  
HETATM   46  C33 UNL     1      -4.379   0.259   2.049  1.00  0.00           C  
HETATM   47  O7  UNL     1      -4.316   0.544   3.332  1.00  0.00           O  
HETATM   48  C34 UNL     1      -4.649   1.439   1.219  1.00  0.00           C  
HETATM   49  C35 UNL     1      -6.105   1.641   0.843  1.00  0.00           C  
HETATM   50  O8  UNL     1      -6.139   2.856   0.132  1.00  0.00           O  
HETATM   51  C36 UNL     1      -6.903   1.974   2.119  1.00  0.00           C  
HETATM   52  O9  UNL     1      -6.190   3.093   2.648  1.00  0.00           O  
HETATM   53  C37 UNL     1      -8.268   2.432   1.849  1.00  0.00           C  
HETATM   54  C38 UNL     1      -8.849   3.342   2.739  1.00  0.00           C  
HETATM   55  C39 UNL     1     -10.145   3.805   2.518  1.00  0.00           C  
HETATM   56  C40 UNL     1     -10.863   3.356   1.401  1.00  0.00           C  
HETATM   57  O10 UNL     1     -12.160   3.855   1.224  1.00  0.00           O  
HETATM   58  C41 UNL     1     -10.289   2.494   0.573  1.00  0.00           C  
HETATM   59  C42 UNL     1      -8.985   2.015   0.779  1.00  0.00           C  
HETATM   60  N8  UNL     1      -3.874   1.506   0.013  1.00  0.00           N  
HETATM   61  C43 UNL     1      -2.829   2.487  -0.210  1.00  0.00           C  
HETATM   62  O11 UNL     1      -1.844   2.103  -0.848  1.00  0.00           O  
HETATM   63  C44 UNL     1      -2.904   3.838   0.265  1.00  0.00           C  
HETATM   64  C45 UNL     1      -3.037   4.906  -0.840  1.00  0.00           C  
HETATM   65  C46 UNL     1      -3.002   6.151   0.032  1.00  0.00           C  
HETATM   66  O12 UNL     1      -4.287   6.702   0.160  1.00  0.00           O  
HETATM   67  C47 UNL     1      -2.638   5.656   1.420  1.00  0.00           C  
HETATM   68  N9  UNL     1      -1.858   4.433   1.057  1.00  0.00           N  
HETATM   69  C48 UNL     1      -0.597   4.046   1.407  1.00  0.00           C  
HETATM   70  O13 UNL     1      -0.450   3.790   2.681  1.00  0.00           O  
HETATM   71  C49 UNL     1       0.692   3.833   0.694  1.00  0.00           C  
HETATM   72  C50 UNL     1       0.769   4.404  -0.688  1.00  0.00           C  
HETATM   73  C51 UNL     1       0.408   5.895  -0.522  1.00  0.00           C  
HETATM   74  O14 UNL     1       2.150   4.470  -1.005  1.00  0.00           O  
HETATM   75  N10 UNL     1       1.262   2.539   0.897  1.00  0.00           N  
HETATM   76  C52 UNL     1       0.906   1.218   0.635  1.00  0.00           C  
HETATM   77  O15 UNL     1       0.497   0.552   1.698  1.00  0.00           O  
HETATM   78  H1  UNL     1      12.852   1.735   0.259  1.00  0.00           H  
HETATM   79  H2  UNL     1      11.577   2.283   1.374  1.00  0.00           H  
HETATM   80  H3  UNL     1      13.229   2.143   1.989  1.00  0.00           H  
HETATM   81  H4  UNL     1      11.650   0.278   2.692  1.00  0.00           H  
HETATM   82  H5  UNL     1      13.186  -0.302   1.858  1.00  0.00           H  
HETATM   83  H6  UNL     1      10.483  -0.008   0.544  1.00  0.00           H  
HETATM   84  H7  UNL     1      13.337  -0.407  -0.306  1.00  0.00           H  
HETATM   85  H8  UNL     1      12.237  -1.556  -1.087  1.00  0.00           H  
HETATM   86  H9  UNL     1      11.953   0.270  -1.244  1.00  0.00           H  
HETATM   87  H10 UNL     1      10.541  -1.793   2.152  1.00  0.00           H  
HETATM   88  H11 UNL     1      12.087  -2.438   1.580  1.00  0.00           H  
HETATM   89  H12 UNL     1      10.900  -2.991  -0.657  1.00  0.00           H  
HETATM   90  H13 UNL     1       9.628  -4.083   1.891  1.00  0.00           H  
HETATM   91  H14 UNL     1      11.112  -4.679   1.130  1.00  0.00           H  
HETATM   92  H15 UNL     1       9.593  -4.855   0.241  1.00  0.00           H  
HETATM   93  H16 UNL     1       9.154  -1.165  -0.472  1.00  0.00           H  
HETATM   94  H17 UNL     1       8.487  -2.039   0.922  1.00  0.00           H  
HETATM   95  H18 UNL     1       7.966  -4.006  -0.339  1.00  0.00           H  
HETATM   96  H19 UNL     1       8.895  -3.529  -1.760  1.00  0.00           H  
HETATM   97  H20 UNL     1       6.281  -2.377  -0.580  1.00  0.00           H  
HETATM   98  H21 UNL     1       6.475  -3.386  -2.033  1.00  0.00           H  
HETATM   99  H22 UNL     1       7.551  -0.481  -1.825  1.00  0.00           H  
HETATM  100  H23 UNL     1       7.630  -1.538  -3.247  1.00  0.00           H  
HETATM  101  H24 UNL     1       5.056  -0.766  -1.824  1.00  0.00           H  
HETATM  102  H25 UNL     1       5.229  -1.898  -3.221  1.00  0.00           H  
HETATM  103  H26 UNL     1       6.158   1.053  -3.160  1.00  0.00           H  
HETATM  104  H27 UNL     1       6.357  -0.031  -4.543  1.00  0.00           H  
HETATM  105  H28 UNL     1       3.972  -0.223  -4.914  1.00  0.00           H  
HETATM  106  H29 UNL     1       4.711   1.403  -5.087  1.00  0.00           H  
HETATM  107  H30 UNL     1       3.603   2.050  -2.872  1.00  0.00           H  
HETATM  108  H31 UNL     1       2.524   1.663  -4.215  1.00  0.00           H  
HETATM  109  H32 UNL     1       1.825   1.868  -1.554  1.00  0.00           H  
HETATM  110  H33 UNL     1      -0.069   0.132  -1.042  1.00  0.00           H  
HETATM  111  H34 UNL     1       1.344  -1.044   1.041  1.00  0.00           H  
HETATM  112  H35 UNL     1       2.461  -1.077  -0.347  1.00  0.00           H  
HETATM  113  H36 UNL     1       0.313  -1.737  -1.733  1.00  0.00           H  
HETATM  114  H37 UNL     1       1.720  -3.245  -1.803  1.00  0.00           H  
HETATM  115  H38 UNL     1      -1.050  -3.438  -0.402  1.00  0.00           H  
HETATM  116  H39 UNL     1      -0.869  -1.694   1.981  1.00  0.00           H  
HETATM  117  H40 UNL     1      -0.522  -3.418   3.252  1.00  0.00           H  
HETATM  118  H41 UNL     1      -0.403  -4.569   1.879  1.00  0.00           H  
HETATM  119  H42 UNL     1       2.009  -3.673   1.511  1.00  0.00           H  
HETATM  120  H43 UNL     1       1.716  -2.657   3.014  1.00  0.00           H  
HETATM  121  H44 UNL     1       1.470  -5.538   2.654  1.00  0.00           H  
HETATM  122  H45 UNL     1       1.030  -4.731   4.064  1.00  0.00           H  
HETATM  123  H46 UNL     1      -1.812  -0.595   0.273  1.00  0.00           H  
HETATM  124  H47 UNL     1      -3.035  -3.156  -2.681  1.00  0.00           H  
HETATM  125  H48 UNL     1      -5.242  -1.130  -2.096  1.00  0.00           H  
HETATM  126  H49 UNL     1      -5.054  -0.834  -4.284  1.00  0.00           H  
HETATM  127  H50 UNL     1      -6.482  -3.017  -2.124  1.00  0.00           H  
HETATM  128  H51 UNL     1      -5.732  -3.507  -3.745  1.00  0.00           H  
HETATM  129  H52 UNL     1      -5.299  -5.014  -1.505  1.00  0.00           H  
HETATM  130  H53 UNL     1      -3.920  -4.571  -2.579  1.00  0.00           H  
HETATM  131  H54 UNL     1      -5.182  -2.842   2.294  1.00  0.00           H  
HETATM  132  H55 UNL     1      -6.451  -1.459  -0.052  1.00  0.00           H  
HETATM  133  H56 UNL     1      -7.739  -0.729   1.543  1.00  0.00           H  
HETATM  134  H57 UNL     1      -6.609  -3.934   0.150  1.00  0.00           H  
HETATM  135  H58 UNL     1      -7.066  -3.755   1.841  1.00  0.00           H  
HETATM  136  H59 UNL     1      -8.603  -2.625  -0.577  1.00  0.00           H  
HETATM  137  H60 UNL     1      -9.072  -2.478   1.189  1.00  0.00           H  
HETATM  138  H61 UNL     1      -9.837  -4.443  -0.489  1.00  0.00           H  
HETATM  139  H62 UNL     1      -8.633  -5.173   0.511  1.00  0.00           H  
HETATM  140  H63 UNL     1      -3.153  -1.448   1.999  1.00  0.00           H  
HETATM  141  H64 UNL     1      -4.459   2.383   1.832  1.00  0.00           H  
HETATM  142  H65 UNL     1      -6.544   0.885   0.224  1.00  0.00           H  
HETATM  143  H66 UNL     1      -7.055   3.046  -0.120  1.00  0.00           H  
HETATM  144  H67 UNL     1      -6.802   1.210   2.877  1.00  0.00           H  
HETATM  145  H68 UNL     1      -5.680   2.876   3.433  1.00  0.00           H  
HETATM  146  H69 UNL     1      -8.349   3.715   3.615  1.00  0.00           H  
HETATM  147  H70 UNL     1     -10.624   4.498   3.184  1.00  0.00           H  
HETATM  148  H71 UNL     1     -12.955   3.381   1.625  1.00  0.00           H  
HETATM  149  H72 UNL     1     -10.852   2.149  -0.308  1.00  0.00           H  
HETATM  150  H73 UNL     1      -8.639   1.308   0.035  1.00  0.00           H  
HETATM  151  H74 UNL     1      -4.061   0.827  -0.741  1.00  0.00           H  
HETATM  152  H75 UNL     1      -3.883   3.953   0.827  1.00  0.00           H  
HETATM  153  H76 UNL     1      -2.263   4.846  -1.586  1.00  0.00           H  
HETATM  154  H77 UNL     1      -4.068   4.831  -1.239  1.00  0.00           H  
HETATM  155  H78 UNL     1      -2.281   6.886  -0.313  1.00  0.00           H  
HETATM  156  H79 UNL     1      -4.935   5.968   0.371  1.00  0.00           H  
HETATM  157  H80 UNL     1      -3.547   5.245   1.943  1.00  0.00           H  
HETATM  158  H81 UNL     1      -2.162   6.347   2.067  1.00  0.00           H  
HETATM  159  H82 UNL     1       1.455   4.549   1.232  1.00  0.00           H  
HETATM  160  H83 UNL     1       0.201   3.907  -1.456  1.00  0.00           H  
HETATM  161  H84 UNL     1      -0.289   6.127  -1.359  1.00  0.00           H  
HETATM  162  H85 UNL     1       1.272   6.561  -0.682  1.00  0.00           H  
HETATM  163  H86 UNL     1       0.011   6.120   0.465  1.00  0.00           H  
HETATM  164  H87 UNL     1       2.604   4.675  -0.148  1.00  0.00           H  
HETATM  165  H88 UNL     1       2.229   2.608   1.409  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   81   82
CONECT    3    4    5   83
CONECT    4   84   85   86
CONECT    5    6   87   88
CONECT    6    7    8   89
CONECT    7   90   91   92
CONECT    8    9   93   94
CONECT    9   10   95   96
CONECT   10   11   97   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14   15  105  106
CONECT   15   16  107  108
CONECT   16   17   17   18
CONECT   18   19  109
CONECT   19   20   76  110
CONECT   20   21  111  112
CONECT   21   22   23  113
CONECT   22  114
CONECT   23   24   28  115
CONECT   24   25  116
CONECT   25   26  117  118
CONECT   26   27  119  120
CONECT   27  121  122
CONECT   28   29  123
CONECT   29   30   30   31
CONECT   31   32   36  124
CONECT   32   33   34  125
CONECT   33  126
CONECT   34   35  127  128
CONECT   35   36  129  130
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   45  131
CONECT   40   41   42  132
CONECT   41  133
CONECT   42   43  134  135
CONECT   43   44  136  137
CONECT   44  138  139
CONECT   45   46  140
CONECT   46   47   47   48
CONECT   48   49   60  141
CONECT   49   50   51  142
CONECT   50  143
CONECT   51   52   53  144
CONECT   52  145
CONECT   53   54   54   59
CONECT   54   55  146
CONECT   55   56   56  147
CONECT   56   57   58
CONECT   57  148
CONECT   58   59   59  149
CONECT   59  150
CONECT   60   61  151
CONECT   61   62   62   63
CONECT   63   64   68  152
CONECT   64   65  153  154
CONECT   65   66   67  155
CONECT   66  156
CONECT   67   68  157  158
CONECT   68   69
CONECT   69   70   70   71
CONECT   71   72   75  159
CONECT   72   73   74  160
CONECT   73  161  162  163
CONECT   74  164
CONECT   75   76  165
CONECT   76   77   77
END
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SMILES for HMDB0014661 (Caspofungin)

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN
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INCHI for HMDB0014661 (Caspofungin)

InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CapsofunginHMDB
Caspofungin acetateHMDB
CancidasHMDB
Caspofungin MSDHMDB
N-[(3S,6S,9S,11R,15S,20R,21S,24S,25S)-3-[(1R)-3-Amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidateHMDB
(4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (1->6) disulfideHMDB
CaspofunginMeSH
Chemical FormulaC52H88N10O15
Average Molecular Weight1093.3131
Monoisotopic Molecular Weight1092.643062196
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Traditional Namecaspofungin
CAS Registry Number179463-17-3
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN
InChI Identifier
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1
InChI KeyJYIKNQVWKBUSNH-QWDBRQCVSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
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
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty amide
  • N-acyl-amine
  • 1,3-aminoalcohol
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Polyol
  • Organoheterocyclic compound
  • Azacycle
  • Primary amine
  • Organic oxygen compound
  • Primary aliphatic amine
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.37 g/LNot Available
LogP0Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP0.17ALOGPS
logP-4.8ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.75ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area412.03 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity278.78 m³·mol⁻¹ChemAxon
Polarizability117.52 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+321.97930932474
DeepCCS[M-H]-320.32630932474
DeepCCS[M-2H]-354.35930932474
DeepCCS[M+Na]+328.13630932474
AllCCS[M+H]+314.132859911
AllCCS[M+H-H2O]+314.532859911
AllCCS[M+NH4]+313.632859911
AllCCS[M+Na]+313.532859911
AllCCS[M-H]-372.832859911
AllCCS[M+Na-2H]-378.832859911
AllCCS[M+HCOO]-385.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.21 minutes32390414
Predicted by Siyang on May 30, 202214.5828 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.91 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid580.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1573.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid201.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid169.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid478.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid532.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1863.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid999.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid512.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1369.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate415.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA877.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water156.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 10V, Positive-QTOFsplash10-0a4i-9000000010-62a171843c6950bd3bd92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 20V, Positive-QTOFsplash10-0a4i-9100000010-6f81e859a1317f24cf792017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 40V, Positive-QTOFsplash10-003r-6943322101-46b0a13b59e118092f5a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 10V, Negative-QTOFsplash10-00di-9000000001-d14c343c39162069a44c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 20V, Negative-QTOFsplash10-00di-9000000003-7df2c12229fbb468e0ec2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 40V, Negative-QTOFsplash10-01p9-9623017031-469e984fb9188f1a49e32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 10V, Negative-QTOFsplash10-0006-9000000010-5220e7cde3197ed7eac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 20V, Negative-QTOFsplash10-00dl-9300000034-ba111b7df14858ae59d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 40V, Negative-QTOFsplash10-0f7c-9300000013-0be96a595c63511df0a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 10V, Positive-QTOFsplash10-0006-9000000010-4247499bf14ca822f67f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 20V, Positive-QTOFsplash10-004m-9300000002-e556ecfdad872e5b49792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caspofungin 40V, Positive-QTOFsplash10-004i-4400000094-43cc803dfa4cbb0ef1ad2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00520 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00520 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00520
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID411774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCaspofungin
METLIN IDNot Available
PubChem Compound2826718
PDB IDNot Available
ChEBI ID474180
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. Sucher AJ, Chahine EB, Balcer HE: Echinocandins: the newest class of antifungals. Ann Pharmacother. 2009 Oct;43(10):1647-57. doi: 10.1345/aph.1M237. Epub 2009 Sep 1. [PubMed:19724014 ]
  2. Morris MI, Villmann M: Echinocandins in the management of invasive fungal infections, part 1. Am J Health Syst Pharm. 2006 Sep 15;63(18):1693-703. [PubMed:16960253 ]
  3. Morris MI, Villmann M: Echinocandins in the management of invasive fungal infections, Part 2. Am J Health Syst Pharm. 2006 Oct 1;63(19):1813-20. [PubMed:16990627 ]
  4. Morrison VA: Caspofungin: an overview. Expert Rev Anti Infect Ther. 2005 Oct;3(5):697-705. [PubMed:16207161 ]
  5. McCormack PL, Perry CM: Caspofungin: a review of its use in the treatment of fungal infections. Drugs. 2005;65(14):2049-68. [PubMed:16162025 ]
  6. Letscher-Bru V, Herbrecht R: Caspofungin: the first representative of a new antifungal class. J Antimicrob Chemother. 2003 Mar;51(3):513-21. [PubMed:12615851 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Solute carrier organic anion transporter family member 1B3
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:
SLCO1B3
Uniprot ID:
Q9NPD5
Molecular weight:
77402.2
References
  1. Sandhu P, Lee W, Xu X, Leake BF, Yamazaki M, Stone JA, Lin JH, Pearson PG, Kim RB: Hepatic uptake of the novel antifungal agent caspofungin. Drug Metab Dispos. 2005 May;33(5):676-82. Epub 2005 Feb 16. [PubMed:15716364 ]
Enzyme Details
2. Solute carrier organic anion transporter family member 1B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Sandhu P, Lee W, Xu X, Leake BF, Yamazaki M, Stone JA, Lin JH, Pearson PG, Kim RB: Hepatic uptake of the novel antifungal agent caspofungin. Drug Metab Dispos. 2005 May;33(5):676-82. Epub 2005 Feb 16. [PubMed:15716364 ]
Enzyme Details
3. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Sandhu P, Lee W, Xu X, Leake BF, Yamazaki M, Stone JA, Lin JH, Pearson PG, Kim RB: Hepatic uptake of the novel antifungal agent caspofungin. Drug Metab Dispos. 2005 May;33(5):676-82. Epub 2005 Feb 16. [PubMed:15716364 ]
Enzyme Details
4. Solute carrier family 22 member 1
General function:
Involved in ion transmembrane transporter activity
Specific function:
Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:
SLC22A1
Uniprot ID:
O15245
Molecular weight:
61187.4
References
  1. Sandhu P, Lee W, Xu X, Leake BF, Yamazaki M, Stone JA, Lin JH, Pearson PG, Kim RB: Hepatic uptake of the novel antifungal agent caspofungin. Drug Metab Dispos. 2005 May;33(5):676-82. Epub 2005 Feb 16. [PubMed:15716364 ]
Enzyme Details
5. Solute carrier family 22 member 6
General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8
References
  1. Sandhu P, Lee W, Xu X, Leake BF, Yamazaki M, Stone JA, Lin JH, Pearson PG, Kim RB: Hepatic uptake of the novel antifungal agent caspofungin. Drug Metab Dispos. 2005 May;33(5):676-82. Epub 2005 Feb 16. [PubMed:15716364 ]