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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:15:09 UTC

Update Date

2021-09-14 15:18:06 UTC

HMDB ID

HMDB0061049

Secondary Accession Numbers

HMDB61049

Metabolite Identification

Common Name

31-O-Demethyltacrolimus

Description

31-O-Demethyltacrolimus 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 07091309152D          

 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
    0.4945    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.7673    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
    3.3463   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965   -4.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2515   -1.0337    0.0000 C   0  0  0  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
    7.6451   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0500    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4737    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6658    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    1.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -5.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    2.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1567    0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6168    1.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  0  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  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 12  1  0  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 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38 26  1  0  0  0  0
 38 28  1  0  0  0  0
 39 36  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
 44 31  1  0  0  0  0
 44 41  1  0  0  0  0
 32 45  1  1  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 35  1  0  0  0  0
 49 40  2  0  0  0  0
 50 41  2  0  0  0  0
 51 42  2  0  0  0  0
 52 43  1  0  0  0  0
 53  7  1  0  0  0  0
 36 53  1  1  0  0  0
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 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

HMDB0061049
     RDKit          3D
31-O-Demethyltacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
    0.1124    7.4413   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    6.2565   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    5.7202    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.4335    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    4.7790   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    4.1762   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    3.9944   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    3.7188    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    2.2123    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.9609    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    1.4937   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.4626    0.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.1138   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    0.5254    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.7749    0.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7360   -0.8611   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -2.0925   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.9906   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.4063    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -1.7563    1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.4163    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -4.2864    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.5451   -0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8703   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -5.0707   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -3.9821   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.8364   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -2.4717   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.3576   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.0527    0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.5376   -0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.1715   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1133   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    1.4590   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.8501    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017   -0.5737    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6244   -1.4914   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0389   -0.9572   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442   -0.5916    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0709    0.7696    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3017   -1.3318    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490   -2.7174    2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.8951    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.6553    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.4132    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.5217   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    2.1103   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    2.5126    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5768    4.3103    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8637    1.2037    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    2.8911    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    1.6494    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    2.1755   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.9427   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.9173    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 07091309152D          

 57 60  0  0  0  0            999 V2000
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 39 57  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061049

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)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)35(48)22-29/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>
VHOPGJHKSPGXIZ-BDWLBPCDSA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
789.9916

> <EXACT_MASS>
789.466326613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
85.98463132346274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18Z,23S,24R)-12-[(1E)-1-[(4S)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-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>
2.51

> <JCHEM_LOGP>
4.9509936896666655

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.829945044765811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955575651987079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370957073997834

> <JCHEM_POLAR_SURFACE_AREA>
189.35999999999993

> <JCHEM_REFRACTIVITY>
210.86910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18Z,23S,24R)-12-[(1E)-1-[(4S)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-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

$$$$

HMDB0061049
     RDKit          3D
31-O-Demethyltacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
    0.1124    7.4413   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2149    4.4335    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    4.7790   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    4.1762   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    3.9944   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    3.7188    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    2.2123    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.9609    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    1.4937   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4490   -2.7174    2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.8951    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1835    1.5217   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    2.1103   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    2.5126    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1546    3.5550   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -3.2120   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.9168   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1354   -2.9435    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -3.3449    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1131   -2.9099   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7069   -4.9290   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -5.3528   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -6.0037   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -4.3019   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.6145   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4153   -1.9625   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -1.4963   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8465   -1.8463    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.4689    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964   -2.5144   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -1.4820   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013   -0.0228   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7883   -1.6804   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803   -0.8712    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4680    1.3528    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5415   -0.9844    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5641   -3.1116    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -0.0331    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -1.7435    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.0688    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.5255    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.4176    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.8391    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.8470   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    2.9747   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9377   -4.4818   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -3.2322   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -4.6968   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -3.3882   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -1.8268   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -1.7865    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -2.4309    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -3.7816    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -4.0343    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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       0.923   2.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.835   5.166   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      14.271  -6.939   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.136   0.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.827   3.392   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      15.779  -7.251   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       2.460   2.104   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.319   3.704   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   36                                                       
CONECT   20   26   29                                                       
CONECT   21   27   37                                                       
CONECT   22   29   35                                                       
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   35   45                                                  
CONECT   33   23   28   46                                                  
CONECT   34   23   30   47                                                  
CONECT   35   22   32   48                                                  
CONECT   36   19   39   53                                                  
CONECT   37   21   39   54                                                  
CONECT   38   26   28   55                                                  
CONECT   39   36   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    HMDB0061049
HETATM    1  C1  UNL     1       0.112   7.441  -1.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.173   6.257  -0.882  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.431   5.720   0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.215   4.433   0.098  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.276   4.779  -0.865  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.456   4.176  -0.795  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.245   3.994  -2.051  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.926   3.719   0.521  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.701   2.212   0.721  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.662   1.961   2.174  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.682   1.494  -0.096  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.535   0.463   0.630  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.515   0.114  -0.293  1.00  0.00           O  
HETATM   14  C13 UNL     1       7.765   0.525   0.138  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.736  -0.775   0.945  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.736  -0.861  -0.011  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.180  -2.092  -0.204  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.452  -1.991  -1.417  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.219  -2.406   0.871  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.283  -1.756   1.975  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.167  -3.416   0.804  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.071  -4.286   1.753  1.00  0.00           O  
HETATM   23  N1  UNL     1       0.204  -3.545  -0.232  1.00  0.00           N  
HETATM   24  C18 UNL     1       0.000  -4.870  -0.820  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.371  -5.071  -1.353  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.882  -3.982  -2.233  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.913  -2.836  -2.223  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.610  -2.472  -0.765  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.931  -2.358  -0.088  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.057  -3.053   0.959  1.00  0.00           O  
HETATM   31  O7  UNL     1      -2.847  -1.538  -0.651  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.013  -0.172  -0.690  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.470   0.113  -0.395  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.077   1.459  -0.582  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.270  -0.850   0.051  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.702  -0.574   0.343  1.00  0.00           C  
HETATM   37  C29 UNL     1      -7.624  -1.491  -0.432  1.00  0.00           C  
HETATM   38  C30 UNL     1      -9.039  -0.957  -0.224  1.00  0.00           C  
HETATM   39  C31 UNL     1      -9.244  -0.592   1.220  1.00  0.00           C  
HETATM   40  O8  UNL     1      -9.071   0.770   1.465  1.00  0.00           O  
HETATM   41  C32 UNL     1      -8.302  -1.332   2.130  1.00  0.00           C  
HETATM   42  O9  UNL     1      -8.449  -2.717   2.047  1.00  0.00           O  
HETATM   43  C33 UNL     1      -6.900  -0.895   1.830  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.103   0.655   0.148  1.00  0.00           C  
HETATM   45  C35 UNL     1      -2.823   1.413   1.244  1.00  0.00           C  
HETATM   46  C36 UNL     1      -1.184   1.522  -0.663  1.00  0.00           C  
HETATM   47  O10 UNL     1      -1.753   2.110  -1.762  1.00  0.00           O  
HETATM   48  C37 UNL     1      -0.459   2.513   0.225  1.00  0.00           C  
HETATM   49  C38 UNL     1       0.288   3.499  -0.580  1.00  0.00           C  
HETATM   50  O11 UNL     1       0.155   3.555  -1.780  1.00  0.00           O  
HETATM   51  C39 UNL     1       4.163  -3.212  -0.448  1.00  0.00           C  
HETATM   52  C40 UNL     1       3.979  -3.917  -1.754  1.00  0.00           C  
HETATM   53  C41 UNL     1       5.555  -2.618  -0.419  1.00  0.00           C  
HETATM   54  C42 UNL     1       5.647  -1.953   0.965  1.00  0.00           C  
HETATM   55  O12 UNL     1       5.135  -2.943   1.844  1.00  0.00           O  
HETATM   56  C43 UNL     1       6.086  -3.345   2.769  1.00  0.00           C  
HETATM   57  H1  UNL     1      -0.342   7.791  -2.271  1.00  0.00           H  
HETATM   58  H2  UNL     1       0.809   8.083  -0.834  1.00  0.00           H  
HETATM   59  H3  UNL     1      -0.879   5.618  -1.420  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.086   6.513   0.782  1.00  0.00           H  
HETATM   61  H5  UNL     1      -0.425   5.495   1.068  1.00  0.00           H  
HETATM   62  H6  UNL     1       1.577   4.053   1.062  1.00  0.00           H  
HETATM   63  H7  UNL     1       2.059   5.531  -1.622  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.323   4.192  -1.901  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.906   4.693  -2.848  1.00  0.00           H  
HETATM   66  H10 UNL     1       4.075   2.963  -2.477  1.00  0.00           H  
HETATM   67  H11 UNL     1       5.051   3.822   0.513  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.577   4.310   1.366  1.00  0.00           H  
HETATM   69  H13 UNL     1       2.657   2.045   0.319  1.00  0.00           H  
HETATM   70  H14 UNL     1       2.864   1.204   2.433  1.00  0.00           H  
HETATM   71  H15 UNL     1       3.319   2.891   2.720  1.00  0.00           H  
HETATM   72  H16 UNL     1       4.576   1.649   2.666  1.00  0.00           H  
HETATM   73  H17 UNL     1       5.407   2.175  -0.604  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.181   0.943  -0.923  1.00  0.00           H  
HETATM   75  H19 UNL     1       6.056   0.917   1.488  1.00  0.00           H  
HETATM   76  H20 UNL     1       8.051   0.085   1.104  1.00  0.00           H  
HETATM   77  H21 UNL     1       8.554   0.321  -0.639  1.00  0.00           H  
HETATM   78  H22 UNL     1       7.816   1.628   0.287  1.00  0.00           H  
HETATM   79  H23 UNL     1       4.336  -0.640   1.970  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.113  -2.910  -1.656  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.216  -5.673  -0.091  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.707  -4.929  -1.700  1.00  0.00           H  
HETATM   83  H27 UNL     1      -2.108  -5.353  -0.545  1.00  0.00           H  
HETATM   84  H28 UNL     1      -1.328  -6.004  -1.992  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.006  -4.302  -3.306  1.00  0.00           H  
HETATM   86  H30 UNL     1      -2.905  -3.615  -1.943  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.000  -3.085  -2.777  1.00  0.00           H  
HETATM   88  H32 UNL     1      -1.415  -1.962  -2.685  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.141  -1.496  -0.713  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.885   0.179  -1.757  1.00  0.00           H  
HETATM   91  H35 UNL     1      -5.946   1.362  -1.299  1.00  0.00           H  
HETATM   92  H36 UNL     1      -5.507   1.864   0.357  1.00  0.00           H  
HETATM   93  H37 UNL     1      -4.399   2.182  -1.075  1.00  0.00           H  
HETATM   94  H38 UNL     1      -4.846  -1.846   0.197  1.00  0.00           H  
HETATM   95  H39 UNL     1      -6.978   0.469   0.199  1.00  0.00           H  
HETATM   96  H40 UNL     1      -7.496  -2.514  -0.079  1.00  0.00           H  
HETATM   97  H41 UNL     1      -7.370  -1.482  -1.521  1.00  0.00           H  
HETATM   98  H42 UNL     1      -9.101  -0.023  -0.820  1.00  0.00           H  
HETATM   99  H43 UNL     1      -9.788  -1.680  -0.586  1.00  0.00           H  
HETATM  100  H44 UNL     1     -10.280  -0.871   1.551  1.00  0.00           H  
HETATM  101  H45 UNL     1      -9.468   1.353   0.793  1.00  0.00           H  
HETATM  102  H46 UNL     1      -8.542  -0.984   3.176  1.00  0.00           H  
HETATM  103  H47 UNL     1      -7.564  -3.112   2.243  1.00  0.00           H  
HETATM  104  H48 UNL     1      -6.579  -0.033   2.455  1.00  0.00           H  
HETATM  105  H49 UNL     1      -6.227  -1.743   2.068  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.434  -0.069   0.704  1.00  0.00           H  
HETATM  107  H51 UNL     1      -2.133   1.526   2.132  1.00  0.00           H  
HETATM  108  H52 UNL     1      -3.036   2.418   0.880  1.00  0.00           H  
HETATM  109  H53 UNL     1      -3.686   0.839   1.600  1.00  0.00           H  
HETATM  110  H54 UNL     1      -0.368   0.847  -1.059  1.00  0.00           H  
HETATM  111  H55 UNL     1      -2.196   2.975  -1.596  1.00  0.00           H  
HETATM  112  H56 UNL     1       0.315   1.978   0.849  1.00  0.00           H  
HETATM  113  H57 UNL     1      -1.101   3.048   0.925  1.00  0.00           H  
HETATM  114  H58 UNL     1       4.053  -3.997   0.357  1.00  0.00           H  
HETATM  115  H59 UNL     1       4.938  -4.482  -1.948  1.00  0.00           H  
HETATM  116  H60 UNL     1       3.882  -3.232  -2.613  1.00  0.00           H  
HETATM  117  H61 UNL     1       3.194  -4.697  -1.737  1.00  0.00           H  
HETATM  118  H62 UNL     1       6.336  -3.388  -0.542  1.00  0.00           H  
HETATM  119  H63 UNL     1       5.578  -1.827  -1.187  1.00  0.00           H  
HETATM  120  H64 UNL     1       6.672  -1.786   1.275  1.00  0.00           H  
HETATM  121  H65 UNL     1       6.369  -2.431   3.347  1.00  0.00           H  
HETATM  122  H66 UNL     1       6.930  -3.782   2.213  1.00  0.00           H  
HETATM  123  H67 UNL     1       5.588  -4.034   3.470  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   59
CONECT    3    4   60   61
CONECT    4    5   49   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   54   79
CONECT   16   17
CONECT   17   18   19   51
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   44   90
CONECT   33   34   35   35
CONECT   34   91   92   93
CONECT   35   36   94
CONECT   36   37   43   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40   41  100
CONECT   40  101
CONECT   41   42   43  102
CONECT   42  103
CONECT   43  104  105
CONECT   44   45   46  106
CONECT   45  107  108  109
CONECT   46   47   48  110
CONECT   47  111
CONECT   48   49  112  113
CONECT   49   50   50
CONECT   51   52   53  114
CONECT   52  115  116  117
CONECT   53   54  118  119
CONECT   54   55  120
CONECT   55   56
CONECT   56  121  122  123
END

HMDB0061049
     RDKit          3D
31-O-Demethyltacrolimus
123126  0  0  0  0  0  0  0  0999 V2000
    0.1124    7.4413   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    6.2565   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    5.7202    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.4335    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    4.7790   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    4.1762   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    3.9944   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    3.7188    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    2.2123    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.9609    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    1.4937   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.4626    0.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.1138   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    0.5254    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.7749    0.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7360   -0.8611   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -2.0925   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.9906   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.4063    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -1.7563    1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.4163    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -4.2864    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.5451   -0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8703   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -5.0707   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -3.9821   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.8364   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -2.4717   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.3576   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -3.0527    0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.5376   -0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.1715   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1133   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    1.4590   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.8501    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7017   -0.5737    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6244   -1.4914   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0389   -0.9572   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442   -0.5916    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0709    0.7696    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3017   -1.3318    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490   -2.7174    2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -0.8951    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    0.6553    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.4132    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.5217   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    2.1103   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    2.5126    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    3.4994   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    3.5550   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -3.2120   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.9168   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -2.6181   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -1.9534    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -2.9435    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -3.3449    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    7.7911   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    8.0834   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    5.6177   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    6.5130    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    5.4946    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    4.0530    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    5.5312   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    4.1925   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    4.6926   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.9629   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    3.8220    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.3103    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    2.0450    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    1.2037    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    2.8911    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    1.6494    2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8161    1.6284    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9779    0.4689    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964   -2.5144   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2274   -1.7435    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.0688    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.5255    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.4176    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.8391    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.8470   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    2.9747   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    1.9784    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    3.0478    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -3.9966    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -4.4818   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -3.2322   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -4.6968   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -3.3882   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -1.8268   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -1.7865    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -2.4309    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -3.7816    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -4.0343    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇NO₁₂

Average Molecular Weight

789.9916

Monoisotopic Molecular Weight

789.466326613

IUPAC Name

(18Z,23S,24R)-12-[(1E)-1-[(4S)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-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@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1

InChI Identifier

InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)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)35(48)22-29/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

VHOPGJHKSPGXIZ-BDWLBPCDSA-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
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061049)

Organ

Kidney (HMDB: HMDB0061049)
Liver (HMDB: HMDB0061049)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061049)

Cellular substructure

Cytoplasm (HMDB: HMDB0061049)
Membrane (HMDB: HMDB0061049)

Source

Endogenous

Endogenous (HMDB: HMDB0061049)

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	0.0067 g/L	ALOGPS
logP	2.51	ALOGPS
logP	4.95	ChemAxon
logS	-5.1	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	85.98 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]-	306.571	30932474
DeepCCS	[M+Na]+	281.04	30932474
AllCCS	[M+H]+	268.0	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	268.6	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
31-O-Demethyltacrolimus	[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1	4678.2	Standard polar	33892256
31-O-Demethyltacrolimus	[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1	4563.3	Standard non polar	33892256
31-O-Demethyltacrolimus	[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1	5362.2	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 - 31-O-Demethyltacrolimus GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4000000900-be7de4c3a100d363b391	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 31-O-Demethyltacrolimus 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 - 31-O-Demethyltacrolimus 10V, Positive-QTOF	splash10-00dl-0100000900-ddf2d1afda7b51d9073f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 20V, Positive-QTOF	splash10-0uk9-1300002900-461d2622782eb7ba90cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 40V, Positive-QTOF	splash10-0pbi-7100006900-8cc45c8178d9583a2822	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 10V, Negative-QTOF	splash10-000i-0000000900-50a43317e78859663695	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 20V, Negative-QTOF	splash10-00dr-0000000900-92d95ae1db34b284bc43	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 40V, Negative-QTOF	splash10-00ec-4000001900-8c1479c63c5d2c7cc055	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 10V, Negative-QTOF	splash10-000i-0000000900-490c0ad5dcb025d9db5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 20V, Negative-QTOF	splash10-000i-0000001900-37ac088da85fa0745196	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 40V, Negative-QTOF	splash10-01pc-0500009500-555179e9c32f93ceb06b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 10V, Positive-QTOF	splash10-0fdo-0000000900-7bb51da732a52d98e71c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 20V, Positive-QTOF	splash10-0f6x-0000000900-5b15f80f825f9c10de91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 31-O-Demethyltacrolimus 40V, Positive-QTOF	splash10-03di-4000000900-b67353b0affcdb1fe285	2021-09-23	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

35031837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770014

PDB ID

Not Available

ChEBI ID

192133

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 31-O-Demethyltacrolimus (HMDB0061049)

MOL for HMDB0061049 (31-O-Demethyltacrolimus)

3D MOL for HMDB0061049 (31-O-Demethyltacrolimus)

3D SDF for HMDB0061049 (31-O-Demethyltacrolimus)

3D-SDF for HMDB0061049 (31-O-Demethyltacrolimus)

PDB for HMDB0061049 (31-O-Demethyltacrolimus)

3D PDB for HMDB0061049 (31-O-Demethyltacrolimus)

SMILES for HMDB0061049 (31-O-Demethyltacrolimus)

INCHI for HMDB0061049 (31-O-Demethyltacrolimus)

Structure for HMDB0061049 (31-O-Demethyltacrolimus)

3D Structure for HMDB0061049 (31-O-Demethyltacrolimus)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra