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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:01 UTC

Update Date

2021-09-14 15:18:01 UTC

HMDB ID

HMDB0060706

Secondary Accession Numbers

HMDB60706

Metabolite Identification

Common Name

13-Demethyl tacrolimus

Description

13-Demethyl tacrolimus is a metabolite of tacrolimus. Tacrolimus (also FK-506 or fujimycin, trade names Prograf, Advagraf, Protopic) is an immunosuppressive drug that is mainly used after allogeneic organ transplant to reduce the activity of the patient's immune system and so lower the risk of organ rejection. It is also used in a topical preparation in the treatment of atopic dermatitis, severe refractory uveitis after bone marrow transplants, exacerbations of minimal change disease, and the skin condition vitiligo. (Wikipedia )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041311532D          

 57 60  0  0  0  0            999 V2000
    1.9898   -2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0293   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3187   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4436   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8673   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8001   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0895    0.9817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0965   -4.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2515   -1.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8950   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  6  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  2  0  0  0  0
 27  5  1  1  0  0  0
 27 21  1  0  0  0  0
 28  6  1  1  0  0  0
 29 14  1  0  0  0  0
 29 20  1  1  0  0  0
 29 22  1  0  0  0  0
 30 12  1  1  0  0  0
 30 18  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 23  1  0  0  0  0
 33 28  1  0  0  0  0
 34 23  1  0  0  0  0
 34 30  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 32  1  0  0  0  0
 37 19  1  0  0  0  0
 38 26  1  6  0  0  0
 38 28  1  0  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 27  1  0  0  0  0
 43 40  1  0  0  0  0
 44 16  1  0  0  0  0
 31 44  1  1  0  0  0
 44 41  1  0  0  0  0
 32 45  1  6  0  0  0
 33 46  1  1  0  0  0
 47 34  2  0  0  0  0
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 49 40  2  0  0  0  0
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 37 54  1  1  0  0  0
 55 38  1  0  0  0  0
 55 42  1  0  0  0  0
 56 39  1  0  0  0  0
 56 43  1  0  0  0  0
 39 57  1  1  0  0  0
M  END

HMDB0060706
     RDKit          3D
13-Demethyl tacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
   -3.1147    6.1890   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    4.9908   -2.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    4.7600   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.8428   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9359    4.5276   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    3.7857    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    4.3946    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    2.3771    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.9066    2.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9089    1.5178    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    0.8241    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424    0.5473    0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9284    0.0604    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.8945    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -0.4964    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7906   -0.8690    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.7271    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8837   -0.8620   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -2.5858    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -2.2502    2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -3.7937    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -4.8638    1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -3.9449    0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -5.0574   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9104   -3.1592    0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0713   -2.0929   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0143    0.1267    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.2992    0.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5675   -0.1365    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53119  1  0
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 55122  1  1
 56123  1  0
M  END


  Mrv0541 07041311532D          

 57 60  0  0  0  0            999 V2000
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 24  2  1  0  0  0  0
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 53  7  1  0  0  0  0
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 39 57  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060706

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1

> <INCHI_KEY>
OGJRKILIPRVJFS-GOJJZGEOSA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
789.9916

> <EXACT_MASS>
789.466326613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07751428707054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
4.9509936896666655

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.787220166239557

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955584227086412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937095707399786

> <JCHEM_POLAR_SURFACE_AREA>
189.35999999999993

> <JCHEM_REFRACTIVITY>
210.86910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060706
     RDKit          3D
13-Demethyl tacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
   -3.1147    6.1890   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    4.9908   -2.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    4.7600   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.8428   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9359    4.5276   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    3.7857    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    4.3946    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0392    0.8241    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4635   -1.0682   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6030    3.7136    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    4.5663    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -2.4787   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7431   -2.0945   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0775   -5.6007   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7284   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -6.6272   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -6.8937    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -6.0217    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -5.3822    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -4.0999   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.5834    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.6844    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.9178   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.7535   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    2.2175   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    2.4195   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -1.6253   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    0.4564   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -0.8563   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -2.2769   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -2.2583   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -2.9763   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -1.6316   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973    0.8007   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520    0.5386    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587    0.6796    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -0.3103    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.6406    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -2.1762    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -0.6498    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.1086    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.7896    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.4380    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.6084    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    2.4518    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    4.0562    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0888   -3.5523   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.1668   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.9663   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.8821   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -2.0659   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -3.5438   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.3921    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555   -2.2101   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       3.714  -4.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.231  -4.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.110  -1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.327  -2.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.383   5.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.343   0.682   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.263  -8.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.923   2.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.222  -5.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.899   2.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.415   4.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.246  -3.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.169   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.255  -6.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.739  -7.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.907   4.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.632  -1.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.738  -3.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.606   0.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.795  -3.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.851   4.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.787  -5.477   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.295  -1.618   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.230  -3.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.294  -0.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.819  -2.553   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.359   4.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.827  -0.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.279  -5.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.763  -2.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.367   1.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.247  -8.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.803  -1.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.271  -2.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.827   3.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.271  -6.939   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.136   0.721   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.335  -1.091   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.311   1.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.351   2.456   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.375   3.606   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.875   1.521   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.843   2.768   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.883   3.294   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      13.731  -9.551   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.287  -3.392   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.755  -4.230   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.319   3.704   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.835   0.994   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.891   5.068   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.380   1.849   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.867   3.918   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.779  -7.251   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.460   2.104   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.359   0.059   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.819   1.618   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       3.018   2.767   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9    1   12                                                       
CONECT   10   11   13                                                       
CONECT   11   10   16                                                       
CONECT   12    9   30                                                       
CONECT   13   10   31                                                       
CONECT   14   15   29                                                       
CONECT   15   14   32                                                       
CONECT   16   11   44                                                       
CONECT   17   24   25                                                       
CONECT   18   24   30                                                       
CONECT   19   25   37                                                       
CONECT   20   26   29                                                       
CONECT   21   27   35                                                       
CONECT   22   29   36                                                       
CONECT   23   33   34                                                       
CONECT   24    2   17   18                                                  
CONECT   25    3   17   19                                                  
CONECT   26    4   20   38                                                  
CONECT   27    5   21   43                                                  
CONECT   28    6   33   38                                                  
CONECT   29   14   20   22                                                  
CONECT   30   12   18   34                                                  
CONECT   31   13   42   44                                                  
CONECT   32   15   36   45                                                  
CONECT   33   23   28   46                                                  
CONECT   34   23   30   47                                                  
CONECT   35   21   39   48                                                  
CONECT   36   22   32   53                                                  
CONECT   37   19   39   54                                                  
CONECT   38   26   28   55                                                  
CONECT   39   35   37   56   57                                             
CONECT   40   41   43   49                                                  
CONECT   41   40   44   50                                                  
CONECT   42   31   51   55                                                  
CONECT   43   27   40   52   56                                             
CONECT   44   16   31   41                                                  
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53    7   36                                                       
CONECT   54    8   37                                                       
CONECT   55   38   42                                                       
CONECT   56   39   43                                                       
CONECT   57   39                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0060706
HETATM    1  C1  UNL     1      -3.115   6.189  -3.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.614   4.991  -2.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.475   4.760  -1.967  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.842   3.843  -0.790  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.936   4.528  -0.061  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.784   3.786   0.634  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.063   4.395   1.073  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.439   2.377   0.957  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.033   1.907   2.234  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.909   1.518   3.207  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.039   0.824   2.178  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.642   0.547   0.824  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.928   0.060   1.043  1.00  0.00           O  
HETATM   14  C13 UNL     1      -7.908   0.895   0.532  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.881  -0.496   0.059  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.791  -0.869   0.772  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.891  -1.727   0.157  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.884  -0.862  -0.317  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.305  -2.586   1.230  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.503  -2.250   2.461  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.513  -3.794   1.068  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.008  -4.864   1.634  1.00  0.00           O  
HETATM   23  N1  UNL     1      -0.279  -3.945   0.379  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.165  -5.057  -0.564  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.806  -6.107   0.008  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.871  -5.457   0.849  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.121  -4.081   0.281  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.910  -3.159   0.506  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.071  -2.093  -0.551  1.00  0.00           C  
HETATM   30  O6  UNL     1       0.416  -2.420  -1.608  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.801  -1.050  -0.284  1.00  0.00           O  
HETATM   32  C24 UNL     1       2.050   0.262  -0.252  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.527   0.445  -0.591  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.111   1.764  -0.910  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.294  -0.625  -0.583  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.739  -0.568  -0.893  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.123  -1.445  -2.065  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.503  -2.031  -1.885  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.464  -1.068  -1.219  1.00  0.00           C  
HETATM   40  O8  UNL     1       8.779  -0.014  -2.071  1.00  0.00           O  
HETATM   41  C32 UNL     1       7.966  -0.577   0.113  1.00  0.00           C  
HETATM   42  O9  UNL     1       8.739  -1.000   1.185  1.00  0.00           O  
HETATM   43  C33 UNL     1       9.237   0.072   1.895  1.00  0.00           C  
HETATM   44  C34 UNL     1       6.553  -1.079   0.295  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.823   0.971   1.053  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.014   0.127   2.023  1.00  0.00           C  
HETATM   47  C37 UNL     1       1.202   2.299   0.944  1.00  0.00           C  
HETATM   48  O10 UNL     1       2.155   3.326   1.011  1.00  0.00           O  
HETATM   49  C38 UNL     1       0.291   2.550  -0.212  1.00  0.00           C  
HETATM   50  C39 UNL     1      -0.603   3.714   0.003  1.00  0.00           C  
HETATM   51  O11 UNL     1      -0.334   4.566   0.821  1.00  0.00           O  
HETATM   52  C40 UNL     1      -3.421  -2.479  -1.016  1.00  0.00           C  
HETATM   53  C41 UNL     1      -2.743  -2.094  -2.330  1.00  0.00           C  
HETATM   54  C42 UNL     1      -4.879  -2.510  -1.224  1.00  0.00           C  
HETATM   55  C43 UNL     1      -5.693  -1.785  -0.157  1.00  0.00           C  
HETATM   56  O12 UNL     1      -6.941  -1.549  -0.674  1.00  0.00           O  
HETATM   57  H1  UNL     1      -3.951   6.326  -3.809  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.678   7.077  -2.642  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.062   4.129  -3.367  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.148   5.754  -1.593  1.00  0.00           H  
HETATM   61  H5  UNL     1      -0.613   4.336  -2.522  1.00  0.00           H  
HETATM   62  H6  UNL     1      -2.164   2.895  -1.269  1.00  0.00           H  
HETATM   63  H7  UNL     1      -3.032   5.626  -0.102  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.899   5.137   1.909  1.00  0.00           H  
HETATM   65  H9  UNL     1      -5.804   3.647   1.420  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.450   5.002   0.228  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.719   1.787   0.068  1.00  0.00           H  
HETATM   68  H12 UNL     1      -2.319   2.283   1.005  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.507   2.803   2.736  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.266   1.649   4.235  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.005   2.162   3.006  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.564   0.484   2.983  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.568  -0.137   2.517  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.875   1.007   2.883  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.777   1.511   0.251  1.00  0.00           H  
HETATM   76  H20 UNL     1      -8.923   0.527   0.687  1.00  0.00           H  
HETATM   77  H21 UNL     1      -7.819   1.873   1.053  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.723   1.064  -0.524  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.694  -0.120  -0.966  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.219   0.014  -0.542  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.078  -5.601  -0.769  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.244  -4.728  -1.537  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.234  -6.627  -0.871  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.244  -6.894   0.571  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.809  -6.022   0.751  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.626  -5.382   1.905  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.321  -4.100  -0.794  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.977  -3.583   0.775  1.00  0.00           H  
HETATM   89  H33 UNL     1       1.062  -2.684   1.465  1.00  0.00           H  
HETATM   90  H34 UNL     1       1.555   0.918  -1.033  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.801   1.754  -1.786  1.00  0.00           H  
HETATM   92  H36 UNL     1       4.541   2.218  -0.018  1.00  0.00           H  
HETATM   93  H37 UNL     1       3.271   2.420  -1.254  1.00  0.00           H  
HETATM   94  H38 UNL     1       3.867  -1.625  -0.339  1.00  0.00           H  
HETATM   95  H39 UNL     1       6.082   0.456  -1.089  1.00  0.00           H  
HETATM   96  H40 UNL     1       6.146  -0.856  -3.001  1.00  0.00           H  
HETATM   97  H41 UNL     1       5.427  -2.277  -2.233  1.00  0.00           H  
HETATM   98  H42 UNL     1       7.945  -2.258  -2.886  1.00  0.00           H  
HETATM   99  H43 UNL     1       7.502  -2.976  -1.310  1.00  0.00           H  
HETATM  100  H44 UNL     1       9.399  -1.632  -1.029  1.00  0.00           H  
HETATM  101  H45 UNL     1       8.897   0.801  -1.487  1.00  0.00           H  
HETATM  102  H46 UNL     1       7.952   0.539   0.107  1.00  0.00           H  
HETATM  103  H47 UNL     1       9.859   0.680   1.222  1.00  0.00           H  
HETATM  104  H48 UNL     1       9.907  -0.310   2.701  1.00  0.00           H  
HETATM  105  H49 UNL     1       8.376   0.641   2.311  1.00  0.00           H  
HETATM  106  H50 UNL     1       6.536  -2.176   0.301  1.00  0.00           H  
HETATM  107  H51 UNL     1       6.079  -0.650   1.199  1.00  0.00           H  
HETATM  108  H52 UNL     1       2.831   1.109   1.540  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.576   0.790   2.812  1.00  0.00           H  
HETATM  110  H54 UNL     1       0.215  -0.438   1.514  1.00  0.00           H  
HETATM  111  H55 UNL     1       1.638  -0.608   2.575  1.00  0.00           H  
HETATM  112  H56 UNL     1       0.571   2.452   1.864  1.00  0.00           H  
HETATM  113  H57 UNL     1       1.891   4.056   1.603  1.00  0.00           H  
HETATM  114  H58 UNL     1       0.924   2.829  -1.089  1.00  0.00           H  
HETATM  115  H59 UNL     1      -0.277   1.644  -0.533  1.00  0.00           H  
HETATM  116  H60 UNL     1      -3.089  -3.552  -0.846  1.00  0.00           H  
HETATM  117  H61 UNL     1      -2.167  -1.167  -2.264  1.00  0.00           H  
HETATM  118  H62 UNL     1      -3.510  -1.966  -3.132  1.00  0.00           H  
HETATM  119  H63 UNL     1      -2.061  -2.882  -2.707  1.00  0.00           H  
HETATM  120  H64 UNL     1      -5.153  -2.066  -2.217  1.00  0.00           H  
HETATM  121  H65 UNL     1      -5.275  -3.544  -1.266  1.00  0.00           H  
HETATM  122  H66 UNL     1      -5.668  -2.392   0.747  1.00  0.00           H  
HETATM  123  H67 UNL     1      -7.256  -2.210  -1.312  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   59
CONECT    3    4   60   61
CONECT    4    5   50   62
CONECT    5    6    6   63
CONECT    6    7    8
CONECT    7   64   65   66
CONECT    8    9   67   68
CONECT    9   10   11   69
CONECT   10   70   71   72
CONECT   11   12   73   74
CONECT   12   13   15   75
CONECT   13   14
CONECT   14   76   77   78
CONECT   15   16   55   79
CONECT   16   17
CONECT   17   18   19   52
CONECT   18   80
CONECT   19   20   20   21
CONECT   21   22   22   23
CONECT   23   24   28
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   45   90
CONECT   33   34   35   35
CONECT   34   91   92   93
CONECT   35   36   94
CONECT   36   37   44   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40   41  100
CONECT   40  101
CONECT   41   42   44  102
CONECT   42   43
CONECT   43  103  104  105
CONECT   44  106  107
CONECT   45   46   47  108
CONECT   46  109  110  111
CONECT   47   48   49  112
CONECT   48  113
CONECT   49   50  114  115
CONECT   50   51   51
CONECT   52   53   54  116
CONECT   53  117  118  119
CONECT   54   55  120  121
CONECT   55   56  122
CONECT   56  123
END

HMDB0060706
     RDKit          3D
13-Demethyl tacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
   -3.1147    6.1890   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    4.9908   -2.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    4.7600   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.8428   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9359    4.5276   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    3.7857    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    4.3946    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    2.3771    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.9066    2.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9089    1.5178    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    0.8241    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424    0.5473    0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9284    0.0604    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078    0.8945    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -0.4964    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7906   -0.8690    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.7271    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8837   -0.8620   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -2.5858    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -2.2502    2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -3.7937    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -4.8638    1.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -3.9449    0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -5.0574   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -6.1070    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -5.4572    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -4.0812    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -3.1592    0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0713   -2.0929   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -2.4205   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.0503   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2620   -0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5272    0.4454   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.7645   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.6247   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -0.5683   -0.8925 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1225   -1.4455   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -2.0314   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -1.0682   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7788   -0.0139   -2.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658   -0.5774    0.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7385   -0.9999    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.0722    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.0788    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.9705    1.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0143    0.1267    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.2992    0.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1550    3.3260    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.5502   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    3.7136    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    4.5663    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -2.4787   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7431   -2.0945   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -2.5099   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -1.7851   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9407   -1.5488   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    6.3255   -3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    7.0774   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    4.1288   -3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    5.7542   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    4.3356   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    2.8945   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    5.6256   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    5.1368    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044    3.6469    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502    5.0017    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    1.7873    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.2832    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    2.8026    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    1.6488    4.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    2.1624    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4837    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.1365    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.0067    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.5113    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.5269    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188    1.8729    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230    1.0642   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -0.1205   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.0136   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -5.6007   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7284   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -6.6272   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -6.8937    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -6.0217    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -5.3822    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -4.0999   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.5834    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.6844    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.9178   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.7535   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    2.2175   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    2.4195   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -1.6253   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    0.4564   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -0.8563   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -2.2769   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -2.2583   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -2.9763   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -1.6316   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973    0.8007   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520    0.5386    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587    0.6796    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -0.3103    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.6406    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -2.1762    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -0.6498    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.1086    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.7896    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.4380    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.6084    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    2.4518    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    4.0562    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    2.8290   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.6442   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -3.5523   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.1668   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.9663   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.8821   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -2.0659   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -3.5438   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -2.3921    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555   -2.2101   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 17 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 50  4  1  0
 55 15  1  0
 28 23  1  0
 44 36  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  6
  5 63  1  0
  7 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  1
 10 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  6
 14 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  6
 18 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  1
 32 90  1  6
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  6
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  1
 40101  1  0
 41102  1  6
 43103  1  0
 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 45108  1  1
 46109  1  0
 46110  1  0
 46111  1  0
 47112  1  1
 48113  1  0
 49114  1  0
 49115  1  0
 52116  1  1
 53117  1  0
 53118  1  0
 53119  1  0
 54120  1  0
 54121  1  0
 55122  1  1
 56123  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Fluoracil	HMDB
5-Fluoropyrimidine-2,4-dione	HMDB
5-FU	HMDB
Fluorouracilo	HMDB
Fluorouracilum	HMDB
5-Fluorouracil	HMDB
Adrucil	HMDB
Carac	HMDB
Fluoroplex	HMDB
5-FU medac	HMDB
5-Fluorouracil-biosyn	HMDB
5FU	HMDB
Dermatech brand OF fluorouracil	HMDB
Efudex	HMDB
Fluoro uracile icn	HMDB
Fluorouracil gry	HMDB
Fluorouracil monopotassium salt	HMDB
Neocorp brand OF fluorouracil	HMDB
Roche brand OF fluorouracil	HMDB
Teva brand OF fluorouracil	HMDB
5 FU medac	HMDB
5 HU hexal	HMDB
5-HU hexal	HMDB
Dakota, fluorouracile	HMDB
Efudix	HMDB
Fluorouracil-gry	HMDB
Fluorouracile dakota	HMDB
Haemato brand OF fluorouracil	HMDB
Haemato fu	HMDB
ICN brand OF fluorouracil	HMDB
Neofluor	HMDB
5 Fluorouracil biosyn	HMDB
5-FU lederle	HMDB
CSP Brand OF fluorouracil	HMDB
Dakota brand OF fluorouracil	HMDB
Ferrer brand OF fluorouracil	HMDB
Fluoro-uracile icn	HMDB
Fluorouracil mononitrate	HMDB
Fluorouracil monosodium salt	HMDB
Fluorouracil teva brand	HMDB
Fluorouracilo ferrer far	HMDB
Fluracedyl	HMDB
Onkofluor	HMDB
Pharmachemie brand OF fluorouracil monosodium salt	HMDB
Biosyn brand OF fluorouracil	HMDB
5 FU lederle	HMDB
5 Fluorouracil	HMDB
Allergan brand OF fluorouracil	HMDB
Dermik brand OF fluorouracil	HMDB
Fluorouracil potassium salt	HMDB
Fluoruracil	HMDB
Flurodex	HMDB
Gry brand OF fluorouracil	HMDB
Haemato-fu	HMDB
Hexal brand OF fluorouracil	HMDB
Onkoworks brand OF fluorouracil	HMDB
Ribofluor	HMDB
Riemser brand OF fluorouracil	HMDB
Medac brand OF fluorouracil	HMDB
Ribosepharm brand OF fluorouracil	HMDB

Chemical Formula

C₄₃H₆₇NO₁₂

Average Molecular Weight

789.9916

Monoisotopic Molecular Weight

789.466326613

IUPAC Name

(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

InChI Identifier

InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1

InChI Key

OGJRKILIPRVJFS-GOJJZGEOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060706)
Liver (HMDB: HMDB0060706)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060706)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060706)

Cellular substructure

Cytoplasm (HMDB: HMDB0060706)
Membrane (HMDB: HMDB0060706)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0071 g/L	ALOGPS
logP	2.49	ALOGPS
logP	4.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	210.87 m³·mol⁻¹	ChemAxon
Polarizability	86.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	303.223	30932474
DeepCCS	[M+Na]+	276.997	30932474
AllCCS	[M+H]+	268.1	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	268.7	32859911
AllCCS	[M+Na]+	268.8	32859911
AllCCS	[M-H]-	259.9	32859911
AllCCS	[M+Na-2H]-	266.6	32859911
AllCCS	[M+HCOO]-	273.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Demethyl tacrolimus	[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC	4620.1	Standard polar	33892256
13-Demethyl tacrolimus	[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC	4790.2	Standard non polar	33892256
13-Demethyl tacrolimus	[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC	5535.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4000000900-9f1c5c8692fec78314ed	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Demethyl tacrolimus GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 10V, Positive-QTOF	splash10-00dl-0100000900-b0dd302afe934b29bd61	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 20V, Positive-QTOF	splash10-0fdo-0300002900-7292d990b45443f037b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 40V, Positive-QTOF	splash10-0zfu-6300009800-8bfcbc11ae865eb29f30	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 10V, Negative-QTOF	splash10-000i-0000000900-0f920ee5ba647b230306	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 20V, Negative-QTOF	splash10-00dr-0000000900-3610a673f8188d5a1cb6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 40V, Negative-QTOF	splash10-00ec-1000000900-323c17d9bbccc278650b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 10V, Positive-QTOF	splash10-0006-0000000900-3f8f2aa0d3710bc27def	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 20V, Positive-QTOF	splash10-0006-0000000900-fac2dbaf1ac64e705ead	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 40V, Positive-QTOF	splash10-01ot-6100001900-ae2ce668886db7948d2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 10V, Negative-QTOF	splash10-000i-0000000900-ea9dca48db3e44284798	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 20V, Negative-QTOF	splash10-000i-0000001900-2bad8a9db88d6380add7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Demethyl tacrolimus 40V, Negative-QTOF	splash10-0f7k-4400009700-22ea7cebe57c8107ac56	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30778580

KEGG Compound ID

C07649

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluorouracil

METLIN ID

Not Available

PubChem Compound

3385

PDB ID

Not Available

ChEBI ID

46345

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 13-Demethyl tacrolimus (HMDB0060706)

MOL for HMDB0060706 (13-Demethyl tacrolimus)

3D MOL for HMDB0060706 (13-Demethyl tacrolimus)

3D SDF for HMDB0060706 (13-Demethyl tacrolimus)

3D-SDF for HMDB0060706 (13-Demethyl tacrolimus)

PDB for HMDB0060706 (13-Demethyl tacrolimus)

3D PDB for HMDB0060706 (13-Demethyl tacrolimus)

SMILES for HMDB0060706 (13-Demethyl tacrolimus)

INCHI for HMDB0060706 (13-Demethyl tacrolimus)

Structure for HMDB0060706 (13-Demethyl tacrolimus)

3D Structure for HMDB0060706 (13-Demethyl tacrolimus)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra