Hmdb loader

Showing metabocard for Candicidin (HMDB0015283)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:55 UTC
HMDB IDHMDB0015283
Secondary Accession Numbers
  • HMDB15283
Metabolite Identification
Common NameCandicidin
DescriptionCandicidin is only found in individuals that have used or taken this drug. It is an antibiotic obtained from a streptomyces (Streptomyces griseus) and active against some fungi of the genus Candida (C. albicans). Candicidin is administered intravaginally in the treatment of vulvovaginal candidiasis.Ergosterol, the principal sterol in the fungal cytoplasmic membrane, is the target site of action of Candicidin. Candicidin binds irreversibly to ergosterol, resulting in disruption of membrane integrity and ultimately cell death. There is some evidence that the binding site in the cell wall may be to fatty acids or fatty acid esters and that this binding capacity must be satisfied before candicidin can bring about its lethal effect by binding to sterol in the cell membrane.
Structure
Data?1582753279
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015283 (Candicidin)

1152
  Mrv0541 02231215172D          

 79 82  0  0  1  0            999 V2000
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    6.8387    0.7051    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 HMDB0015283 (Candicidin)

HMDB0015283
     RDKit          3D
Candicidin
163166  0  0  0  0  0  0  0  0999 V2000
    3.7380    1.0823   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.1689   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.4747   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.7241   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.7714   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -2.6219   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -1.8489   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.1492   -3.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -3.3760   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4320   -2.4257    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5447   -3.0774    0.9450 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2777   -2.9241   -2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.0355   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429   -2.7062   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2970   -1.7192   -0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9986   -1.1496   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6335   -1.2554   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015283 (Candicidin)

1152
  Mrv0541 02231215172D          

 79 82  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015283

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1

> <INCHI_KEY>
YKSVGLFNJPQDJE-WDANKXQLSA-N

> <FORMULA>
C59H84N2O18

> <MOLECULAR_WEIGHT>
1109.3009

> <EXACT_MASS>
1108.571913894

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
119.8830362898653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
0.9330405332923866

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.139953783610016

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677097067927207

> <JCHEM_PKA_STRONGEST_BASIC>
9.071066667739446

> <JCHEM_POLAR_SURFACE_AREA>
356.3799999999999

> <JCHEM_REFRACTIVITY>
300.50139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candicidin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015283 (Candicidin)

HMDB0015283
     RDKit          3D
Candicidin
163166  0  0  0  0  0  0  0  0999 V2000
    3.7380    1.0823   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.1689   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.4747   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.7241   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.7714   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -2.6219   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -1.8489   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.1492   -3.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -3.3760   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -3.9006   -2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -3.1109   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.9474   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -1.7089   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -2.5451   -2.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -3.6132   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -3.4301   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475   -2.3624   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535   -2.8294   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2625   -3.1479    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4320   -2.4257    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5447   -3.0774    0.9450 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5442   -1.9821    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2533   -3.8307    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4113   -4.3813    2.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2239   -4.8894    1.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2443   -5.0277    2.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5756   -4.6433    0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3982   -5.3900    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -1.0351   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997   -0.1312   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    1.1744   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.6452    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    0.8752    2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    3.0458    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    3.3990    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.3516    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    4.7193    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    5.7447    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    5.1767   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    6.4925    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    5.6858   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    5.0101   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    6.5608   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    6.0530    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    5.6991    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    5.9622   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    4.7324    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    5.0911    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.2958    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    4.6894    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    3.0142    2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2877    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    2.5850    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.4209    1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.1025    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.2085    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.6621    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -1.6451    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -2.1357    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550   -1.6083    2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -2.4577    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545   -2.9121    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612   -1.4859   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866   -2.1959   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -2.9241   -2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.0355   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429   -2.7062   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3934   -2.6097   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996   -1.8182   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2970   -1.7192   -0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9986   -1.1496   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6335   -1.2554   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.4727    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464    1.2632   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8166    2.4524   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    0.0893   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715    0.5610   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -0.1225   -3.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    1.7276   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.1965   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    1.9691   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    1.1413   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.0326   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.3458   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -1.9797    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -3.7422   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -3.1480   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.9600   -3.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.3269   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -4.0009   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -4.9797   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -3.4740   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.1575   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.8116   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9823   -4.6554   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2138    4.5175    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7162    6.4868    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6350    7.4194   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    6.7615    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    4.9396    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    5.6911   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    6.7003   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    7.5651    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    5.7936   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    6.8905   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    4.4248   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    3.9376    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    4.9650    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9118    2.4754    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5806   -0.6534    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    0.1765    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.8229    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    1.7369    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    0.3261   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0269   -3.2702    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -2.2237    2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -1.7844    3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986   -0.5626    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921   -3.4139   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -3.8460    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078   -0.5778   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -1.2347   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -3.3317   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628   -3.1679   -2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6716   -1.1012    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386   -2.2581   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   -0.5199    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -0.7072    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222    2.3722    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546    0.6098    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2212    1.0580   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2369    2.5381   -2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030   -0.7526   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    1.9764   -3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015283 (Candicidin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1152                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.290  -4.190   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.290  -5.894   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.717  -1.635   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.035   0.522   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.052  -2.429   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.244  -8.499   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.321  -0.159   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.765   1.316   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.628   0.503   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.677  -9.769   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.661  -5.399   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.338  -9.785   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      28.236   2.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      33.354   0.888   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.783  -8.546   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.073   0.569   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      36.260   0.374   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.432  -3.035   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.941  -2.458   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      42.961   4.381   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.765  -5.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.290  -2.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.765  -1.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.241  -2.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.241  -4.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.848  -6.138   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.882  -1.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.104  -7.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.739   0.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.617  -0.159   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.496  -7.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.192  -0.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.488  -0.968   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.645  -2.448   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.981  -8.093   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.505  -3.919   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.208  -3.910   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.865   2.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.515  -8.234   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.049  -8.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.069  -5.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.256   3.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.440   4.175   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.744   3.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.346   3.661   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.839   3.593   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.538  -7.714   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.188   4.988   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.650   2.565   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.736   5.852   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.642   5.339   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.900   4.954   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.936  -7.068   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.252   3.147   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.664   5.840   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.200  -6.189   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.304   6.249   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.292  -5.103   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.778   6.219   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.369   0.571   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      36.556   2.052   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.178  -3.844   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.233  -0.963   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.215   7.338   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.832  -2.450   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.158   2.634   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.863   7.312   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.953   8.220   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      38.454   4.312   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      39.462   1.539   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.121   8.200   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      40.055   4.894   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      41.064   2.121   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.556   8.868   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      41.360   3.798   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.514   8.855   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      21.069   9.265   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.001   9.258   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.534   9.396   0.000  0.00  0.00           C+0
CONECT    1   21   22                                                       
CONECT    2   21                                                            
CONECT    3   24                                                            
CONECT    4   29   32                                                       
CONECT    5   32   37                                                       
CONECT    6   28                                                            
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   33                                                            
CONECT   10   35                                                            
CONECT   11   36                                                            
CONECT   12   40                                                            
CONECT   13   46   60                                                       
CONECT   14   49                                                            
CONECT   15   53                                                            
CONECT   16   60                                                            
CONECT   17   61                                                            
CONECT   18   65                                                            
CONECT   19   34                                                            
CONECT   20   75                                                            
CONECT   21    1    2   25   26                                             
CONECT   22    1   23   27                                                  
CONECT   23   22   24   30                                                  
CONECT   24    3   23   25                                                  
CONECT   25   21   24                                                       
CONECT   26   21   28                                                       
CONECT   27   22   29                                                       
CONECT   28    6   26   31                                                  
CONECT   29    4   27   38                                                  
CONECT   30    7    8   23                                                  
CONECT   31   28   35                                                       
CONECT   32    4    5   33                                                  
CONECT   33    9   32   34                                                  
CONECT   34   19   33   36                                                  
CONECT   35   10   31   39                                                  
CONECT   36   11   34   37                                                  
CONECT   37    5   36   41                                                  
CONECT   38   29   42                                                       
CONECT   39   35   40                                                       
CONECT   40   12   39   47                                                  
CONECT   41   37                                                            
CONECT   42   38   52                                                       
CONECT   43   44   46   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   49   51                                                  
CONECT   46   13   43   48                                                  
CONECT   47   40   53                                                       
CONECT   48   46   55   57                                                  
CONECT   49   14   45   54                                                  
CONECT   50   43                                                            
CONECT   51   45                                                            
CONECT   52   42   59                                                       
CONECT   53   15   47   56                                                  
CONECT   54   49   61                                                       
CONECT   55   48                                                            
CONECT   56   53   58                                                       
CONECT   57   48   64                                                       
CONECT   58   56   62                                                       
CONECT   59   52   67                                                       
CONECT   60   13   16   63                                                  
CONECT   61   17   54   66                                                  
CONECT   62   58   65                                                       
CONECT   63   60   65                                                       
CONECT   64   57   68                                                       
CONECT   65   18   62   63                                                  
CONECT   66   61   69   70                                                  
CONECT   67   59   71                                                       
CONECT   68   64   74                                                       
CONECT   69   66   72                                                       
CONECT   70   66   73                                                       
CONECT   71   67   76                                                       
CONECT   72   69   75                                                       
CONECT   73   70   75                                                       
CONECT   74   68   77                                                       
CONECT   75   20   72   73                                                  
CONECT   76   71   78                                                       
CONECT   77   74   79                                                       
CONECT   78   76   79                                                       
CONECT   79   77   78                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END
Download

3D PDB for HMDB0015283 (Candicidin)

COMPND    HMDB0015283
HETATM    1  C1  UNL     1       3.738   1.082  -1.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.672  -0.169  -0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.217  -0.475  -0.444  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.802  -1.724  -0.333  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.341  -2.771  -1.176  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.612  -2.622  -2.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.844  -1.849  -3.400  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.608  -2.149  -3.740  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.110  -3.376  -3.556  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.474  -3.901  -2.401  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.009  -3.111  -1.311  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.601  -1.947  -1.506  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.477  -1.709  -2.641  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.434  -2.545  -2.988  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.926  -3.613  -2.146  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.339  -3.430  -0.912  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.247  -2.362  -0.482  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.554  -2.829  -0.654  1.00  0.00           O  
HETATM   19  C18 UNL     1      -7.262  -3.148   0.445  1.00  0.00           C  
HETATM   20  O2  UNL     1      -8.432  -2.426   0.504  1.00  0.00           O  
HETATM   21  C19 UNL     1      -9.545  -3.077   0.945  1.00  0.00           C  
HETATM   22  C20 UNL     1     -10.544  -1.982   1.353  1.00  0.00           C  
HETATM   23  C21 UNL     1      -9.253  -3.831   2.223  1.00  0.00           C  
HETATM   24  O3  UNL     1     -10.411  -4.381   2.772  1.00  0.00           O  
HETATM   25  C22 UNL     1      -8.224  -4.889   1.912  1.00  0.00           C  
HETATM   26  N1  UNL     1      -7.244  -5.028   2.957  1.00  0.00           N  
HETATM   27  C23 UNL     1      -7.576  -4.643   0.552  1.00  0.00           C  
HETATM   28  O4  UNL     1      -6.398  -5.390   0.581  1.00  0.00           O  
HETATM   29  C24 UNL     1      -5.119  -1.035  -1.054  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.200  -0.131  -0.490  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.697   1.174  -0.221  1.00  0.00           O  
HETATM   32  C26 UNL     1      -6.414   1.645   0.873  1.00  0.00           C  
HETATM   33  O6  UNL     1      -6.063   0.875   2.011  1.00  0.00           O  
HETATM   34  C27 UNL     1      -6.012   3.046   1.180  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.628   3.399   0.648  1.00  0.00           C  
HETATM   36  O7  UNL     1      -3.770   2.352   0.958  1.00  0.00           O  
HETATM   37  C29 UNL     1      -4.152   4.719   1.204  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.895   5.745   0.122  1.00  0.00           C  
HETATM   39  O8  UNL     1      -3.940   5.177  -1.144  1.00  0.00           O  
HETATM   40  C31 UNL     1      -2.601   6.492   0.357  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.405   5.686  -0.089  1.00  0.00           C  
HETATM   42  O9  UNL     1      -1.713   5.010  -1.281  1.00  0.00           O  
HETATM   43  C33 UNL     1      -0.195   6.561  -0.328  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.006   6.053   0.370  1.00  0.00           C  
HETATM   45  O10 UNL     1       0.870   5.699   1.527  1.00  0.00           O  
HETATM   46  C35 UNL     1       2.345   5.962  -0.282  1.00  0.00           C  
HETATM   47  C36 UNL     1       3.098   4.732   0.239  1.00  0.00           C  
HETATM   48  C37 UNL     1       3.799   5.091   1.512  1.00  0.00           C  
HETATM   49  C38 UNL     1       5.016   4.296   1.755  1.00  0.00           C  
HETATM   50  O11 UNL     1       6.073   4.689   1.291  1.00  0.00           O  
HETATM   51  C39 UNL     1       4.971   3.014   2.562  1.00  0.00           C  
HETATM   52  C40 UNL     1       3.777   2.288   2.066  1.00  0.00           C  
HETATM   53  O12 UNL     1       2.694   2.585   2.685  1.00  0.00           O  
HETATM   54  O13 UNL     1       3.858   1.421   1.072  1.00  0.00           O  
HETATM   55  C41 UNL     1       4.131   0.103   0.831  1.00  0.00           C  
HETATM   56  C42 UNL     1       5.593  -0.209   1.067  1.00  0.00           C  
HETATM   57  C43 UNL     1       6.385   0.662   0.155  1.00  0.00           C  
HETATM   58  C44 UNL     1       5.896  -1.645   1.106  1.00  0.00           C  
HETATM   59  C45 UNL     1       7.261  -2.136   1.359  1.00  0.00           C  
HETATM   60  C46 UNL     1       7.855  -1.608   2.671  1.00  0.00           C  
HETATM   61  C47 UNL     1       8.233  -2.458   0.324  1.00  0.00           C  
HETATM   62  O14 UNL     1       9.455  -2.912   0.937  1.00  0.00           O  
HETATM   63  C48 UNL     1       8.661  -1.486  -0.704  1.00  0.00           C  
HETATM   64  C49 UNL     1       9.687  -2.196  -1.551  1.00  0.00           C  
HETATM   65  O15 UNL     1       9.278  -2.924  -2.475  1.00  0.00           O  
HETATM   66  C50 UNL     1      11.103  -2.035  -1.296  1.00  0.00           C  
HETATM   67  C51 UNL     1      12.043  -2.706  -2.096  1.00  0.00           C  
HETATM   68  C52 UNL     1      13.393  -2.610  -1.920  1.00  0.00           C  
HETATM   69  C53 UNL     1      13.900  -1.818  -0.909  1.00  0.00           C  
HETATM   70  N2  UNL     1      15.297  -1.719  -0.727  1.00  0.00           N  
HETATM   71  C54 UNL     1      12.999  -1.150  -0.110  1.00  0.00           C  
HETATM   72  C55 UNL     1      11.633  -1.255  -0.299  1.00  0.00           C  
HETATM   73  C56 UNL     1      -7.884   1.473   0.559  1.00  0.00           C  
HETATM   74  C57 UNL     1      -8.146   1.263  -0.921  1.00  0.00           C  
HETATM   75  O16 UNL     1      -7.817   2.452  -1.563  1.00  0.00           O  
HETATM   76  C58 UNL     1      -7.324   0.089  -1.459  1.00  0.00           C  
HETATM   77  C59 UNL     1      -6.772   0.561  -2.772  1.00  0.00           C  
HETATM   78  O17 UNL     1      -6.988  -0.122  -3.781  1.00  0.00           O  
HETATM   79  O18 UNL     1      -6.055   1.728  -2.775  1.00  0.00           O  
HETATM   80  H1  UNL     1       2.811   1.197  -2.032  1.00  0.00           H  
HETATM   81  H2  UNL     1       3.775   1.969  -0.761  1.00  0.00           H  
HETATM   82  H3  UNL     1       4.565   1.141  -2.143  1.00  0.00           H  
HETATM   83  H4  UNL     1       4.152  -1.033  -1.050  1.00  0.00           H  
HETATM   84  H5  UNL     1       1.525   0.346  -0.415  1.00  0.00           H  
HETATM   85  H6  UNL     1       1.026  -1.980   0.414  1.00  0.00           H  
HETATM   86  H7  UNL     1       2.530  -3.742  -0.723  1.00  0.00           H  
HETATM   87  H8  UNL     1       3.533  -3.148  -2.768  1.00  0.00           H  
HETATM   88  H9  UNL     1       2.351  -0.960  -3.880  1.00  0.00           H  
HETATM   89  H10 UNL     1       0.080  -1.327  -4.275  1.00  0.00           H  
HETATM   90  H11 UNL     1      -0.432  -4.001  -4.429  1.00  0.00           H  
HETATM   91  H12 UNL     1      -0.368  -4.980  -2.261  1.00  0.00           H  
HETATM   92  H13 UNL     1      -0.920  -3.474  -0.300  1.00  0.00           H  
HETATM   93  H14 UNL     1      -1.413  -1.157  -0.793  1.00  0.00           H  
HETATM   94  H15 UNL     1      -2.371  -0.812  -3.238  1.00  0.00           H  
HETATM   95  H16 UNL     1      -3.857  -2.411  -3.978  1.00  0.00           H  
HETATM   96  H17 UNL     1      -3.982  -4.655  -2.520  1.00  0.00           H  
HETATM   97  H18 UNL     1      -3.990  -4.120  -0.166  1.00  0.00           H  
HETATM   98  H19 UNL     1      -5.118  -2.295   0.636  1.00  0.00           H  
HETATM   99  H20 UNL     1      -6.729  -2.948   1.420  1.00  0.00           H  
HETATM  100  H21 UNL     1     -10.005  -3.752   0.194  1.00  0.00           H  
HETATM  101  H22 UNL     1     -10.170  -1.594   2.329  1.00  0.00           H  
HETATM  102  H23 UNL     1     -11.530  -2.438   1.568  1.00  0.00           H  
HETATM  103  H24 UNL     1     -10.571  -1.157   0.635  1.00  0.00           H  
HETATM  104  H25 UNL     1      -8.831  -3.136   2.978  1.00  0.00           H  
HETATM  105  H26 UNL     1     -10.456  -5.368   2.571  1.00  0.00           H  
HETATM  106  H27 UNL     1      -8.767  -5.860   1.827  1.00  0.00           H  
HETATM  107  H28 UNL     1      -6.291  -4.997   2.519  1.00  0.00           H  
HETATM  108  H29 UNL     1      -7.289  -5.969   3.436  1.00  0.00           H  
HETATM  109  H30 UNL     1      -8.294  -4.986  -0.208  1.00  0.00           H  
HETATM  110  H31 UNL     1      -6.576  -6.320   0.282  1.00  0.00           H  
HETATM  111  H32 UNL     1      -4.185  -0.477  -0.793  1.00  0.00           H  
HETATM  112  H33 UNL     1      -5.221  -0.955  -2.154  1.00  0.00           H  
HETATM  113  H34 UNL     1      -6.605  -0.517   0.460  1.00  0.00           H  
HETATM  114  H35 UNL     1      -6.795   0.826   2.650  1.00  0.00           H  
HETATM  115  H36 UNL     1      -6.006   3.253   2.274  1.00  0.00           H  
HETATM  116  H37 UNL     1      -6.718   3.775   0.738  1.00  0.00           H  
HETATM  117  H38 UNL     1      -4.624   3.507  -0.462  1.00  0.00           H  
HETATM  118  H39 UNL     1      -3.234   2.066   0.166  1.00  0.00           H  
HETATM  119  H40 UNL     1      -3.214   4.517   1.770  1.00  0.00           H  
HETATM  120  H41 UNL     1      -4.906   5.054   1.951  1.00  0.00           H  
HETATM  121  H42 UNL     1      -4.716   6.487   0.165  1.00  0.00           H  
HETATM  122  H43 UNL     1      -4.283   5.772  -1.834  1.00  0.00           H  
HETATM  123  H44 UNL     1      -2.635   7.419  -0.223  1.00  0.00           H  
HETATM  124  H45 UNL     1      -2.537   6.761   1.428  1.00  0.00           H  
HETATM  125  H46 UNL     1      -1.121   4.940   0.690  1.00  0.00           H  
HETATM  126  H47 UNL     1      -1.768   5.691  -2.015  1.00  0.00           H  
HETATM  127  H48 UNL     1      -0.025   6.700  -1.418  1.00  0.00           H  
HETATM  128  H49 UNL     1      -0.450   7.565   0.068  1.00  0.00           H  
HETATM  129  H50 UNL     1       2.157   5.794  -1.362  1.00  0.00           H  
HETATM  130  H51 UNL     1       2.923   6.890  -0.150  1.00  0.00           H  
HETATM  131  H52 UNL     1       3.792   4.425  -0.575  1.00  0.00           H  
HETATM  132  H53 UNL     1       2.343   3.938   0.326  1.00  0.00           H  
HETATM  133  H54 UNL     1       3.078   4.965   2.355  1.00  0.00           H  
HETATM  134  H55 UNL     1       4.110   6.171   1.412  1.00  0.00           H  
HETATM  135  H56 UNL     1       5.912   2.475   2.489  1.00  0.00           H  
HETATM  136  H57 UNL     1       4.800   3.381   3.618  1.00  0.00           H  
HETATM  137  H58 UNL     1       3.581  -0.653   1.449  1.00  0.00           H  
HETATM  138  H59 UNL     1       5.780   0.177   2.122  1.00  0.00           H  
HETATM  139  H60 UNL     1       7.427   0.823   0.480  1.00  0.00           H  
HETATM  140  H61 UNL     1       5.961   1.737   0.185  1.00  0.00           H  
HETATM  141  H62 UNL     1       6.384   0.326  -0.889  1.00  0.00           H  
HETATM  142  H63 UNL     1       5.641  -2.038   0.052  1.00  0.00           H  
HETATM  143  H64 UNL     1       5.141  -2.223   1.717  1.00  0.00           H  
HETATM  144  H65 UNL     1       7.027  -3.270   1.774  1.00  0.00           H  
HETATM  145  H66 UNL     1       8.757  -2.224   2.875  1.00  0.00           H  
HETATM  146  H67 UNL     1       7.142  -1.784   3.477  1.00  0.00           H  
HETATM  147  H68 UNL     1       8.199  -0.563   2.578  1.00  0.00           H  
HETATM  148  H69 UNL     1       7.892  -3.414  -0.221  1.00  0.00           H  
HETATM  149  H70 UNL     1       9.292  -3.846   1.280  1.00  0.00           H  
HETATM  150  H71 UNL     1       9.108  -0.578  -0.278  1.00  0.00           H  
HETATM  151  H72 UNL     1       7.863  -1.235  -1.443  1.00  0.00           H  
HETATM  152  H73 UNL     1      11.653  -3.332  -2.893  1.00  0.00           H  
HETATM  153  H74 UNL     1      14.063  -3.168  -2.591  1.00  0.00           H  
HETATM  154  H75 UNL     1      15.672  -1.101   0.010  1.00  0.00           H  
HETATM  155  H76 UNL     1      15.939  -2.258  -1.325  1.00  0.00           H  
HETATM  156  H77 UNL     1      13.401  -0.520   0.693  1.00  0.00           H  
HETATM  157  H78 UNL     1      10.972  -0.707   0.363  1.00  0.00           H  
HETATM  158  H79 UNL     1      -8.422   2.372   0.854  1.00  0.00           H  
HETATM  159  H80 UNL     1      -8.255   0.610   1.174  1.00  0.00           H  
HETATM  160  H81 UNL     1      -9.221   1.058  -1.022  1.00  0.00           H  
HETATM  161  H82 UNL     1      -8.237   2.538  -2.453  1.00  0.00           H  
HETATM  162  H83 UNL     1      -8.003  -0.753  -1.581  1.00  0.00           H  
HETATM  163  H84 UNL     1      -5.507   1.976  -3.595  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3   55   83
CONECT    3    4    4   84
CONECT    4    5   85
CONECT    5    6    6   86
CONECT    6    7   87
CONECT    7    8    8   88
CONECT    8    9   89
CONECT    9   10   10   90
CONECT   10   11   91
CONECT   11   12   12   92
CONECT   12   13   93
CONECT   13   14   14   94
CONECT   14   15   95
CONECT   15   16   16   96
CONECT   16   17   97
CONECT   17   18   29   98
CONECT   18   19
CONECT   19   20   27   99
CONECT   20   21
CONECT   21   22   23  100
CONECT   22  101  102  103
CONECT   23   24   25  104
CONECT   24  105
CONECT   25   26   27  106
CONECT   26  107  108
CONECT   27   28  109
CONECT   28  110
CONECT   29   30  111  112
CONECT   30   31   76  113
CONECT   31   32
CONECT   32   33   34   73
CONECT   33  114
CONECT   34   35  115  116
CONECT   35   36   37  117
CONECT   36  118
CONECT   37   38  119  120
CONECT   38   39   40  121
CONECT   39  122
CONECT   40   41  123  124
CONECT   41   42   43  125
CONECT   42  126
CONECT   43   44  127  128
CONECT   44   45   45   46
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50   50   51
CONECT   51   52  135  136
CONECT   52   53   53   54
CONECT   54   55
CONECT   55   56  137
CONECT   56   57   58  138
CONECT   57  139  140  141
CONECT   58   59  142  143
CONECT   59   60   61  144
CONECT   60  145  146  147
CONECT   61   62   63  148
CONECT   62  149
CONECT   63   64  150  151
CONECT   64   65   65   66
CONECT   66   67   67   72
CONECT   67   68  152
CONECT   68   69   69  153
CONECT   69   70   71
CONECT   70  154  155
CONECT   71   72   72  156
CONECT   72  157
CONECT   73   74  158  159
CONECT   74   75   76  160
CONECT   75  161
CONECT   76   77  162
CONECT   77   78   78   79
CONECT   79  163
END
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SMILES for HMDB0015283 (Candicidin)

CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1
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INCHI for HMDB0015283 (Candicidin)

InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylateHMDB
Chemical FormulaC59H84N2O18
Average Molecular Weight1109.3009
Monoisotopic Molecular Weight1108.571913894
IUPAC Name(19Z,21Z,23Z,25Z,27Z,29Z,31Z)-33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Traditional Namecandicidin
CAS Registry Number1403-17-4
SMILES
CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChI KeyYKSVGLFNJPQDJE-WDANKXQLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Alkyl-phenylketone
  • Macrolide
  • Butyrophenone
  • Glycosyl compound
  • O-glycosyl compound
  • Phenylketone
  • Benzoyl
  • Aryl ketone
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Beta-hydroxy acid
  • Beta-hydroxy ketone
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Oxane
  • Monosaccharide
  • Cyclic ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Hemiacetal
  • Ketone
  • Amino acid or derivatives
  • Amino acid
  • Lactone
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0093 g/LNot Available
LogP1.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP-0.94ALOGPS
logP0.93ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.68ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area356.38 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity300.5 m³·mol⁻¹ChemAxon
Polarizability119.88 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]+320.6230932474
DeepCCS[M-H]-318.96730932474
DeepCCS[M-2H]-353.00130932474
DeepCCS[M+Na]+326.77730932474
AllCCS[M+H]+326.032859911
AllCCS[M+H-H2O]+325.632859911
AllCCS[M+NH4]+326.532859911
AllCCS[M+Na]+326.632859911
AllCCS[M-H]-312.532859911
AllCCS[M+Na-2H]-319.332859911
AllCCS[M+HCOO]-326.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 10V, Positive-QTOFsplash10-00di-9100000004-36afc554bc7070a9ba352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 20V, Positive-QTOFsplash10-00dj-3400000109-af42c14e1f45a3e8049e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 40V, Positive-QTOFsplash10-006t-4500000429-327b513f8910b1791e672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 10V, Negative-QTOFsplash10-01pa-9200000002-d31a58f2670ba9c90a8f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 20V, Negative-QTOFsplash10-029j-7000000009-5a69d6b13316c2cc9bf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 40V, Negative-QTOFsplash10-01po-2200000049-988c3c28c2903a02dba32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 10V, Positive-QTOFsplash10-00di-9300000003-e48722f8e75175fb64672021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 20V, Positive-QTOFsplash10-006t-6300000109-f0b58d45d4655938283d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 40V, Positive-QTOFsplash10-01c4-9200000104-21e178ec8acbfbc86dea2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 10V, Negative-QTOFsplash10-0005-8200000009-80febef103198d9f0c542021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 20V, Negative-QTOFsplash10-00dv-9100000006-b7c2ae34669c4c2ce3122021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicidin 40V, Negative-QTOFsplash10-0006-4100000009-b7697f4570936b9e6f162021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 DB01152 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01152 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10128184
KEGG Compound IDC06690
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCandicidin
METLIN IDNot Available
PubChem Compound152743271
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available