Hmdb loader

Showing metabocard for Sirolimus (HMDB0015015)

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enzymes (6)transporters (2) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2021-09-14 15:19:00 UTC
HMDB IDHMDB0015015
Secondary Accession Numbers
  • HMDB15015
Metabolite Identification
Common NameSirolimus
DescriptionSirolimus, also known as rapamune or rapamycin, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Sirolimus is a drug which is used for the prophylaxis of organ rejection in patients receiving renal transplants. Sirolimus is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753248
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015015 (Sirolimus)


  Mrv1652303062020292D          

 68 71  0  0  0  0            999 V2000
 9996.773510001.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.341510002.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.053910002.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.766310002.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.195210004.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015015 (Sirolimus)

HMDB0015015
     RDKit          3D
Sirolimus
144147  0  0  0  0  0  0  0  0999 V2000
    6.6804   -2.3572    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -2.1949    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -2.1138    0.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0241   -3.3014   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -3.8959    0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888   -5.1662   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -5.8330    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -4.8304    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8815   -4.7165    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -3.4868    0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -2.5989    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1915   -3.4438   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -2.4795   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -4.3725   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -4.8869   -2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -4.7767   -1.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -6.2166   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -6.4202   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4964   -4.1758    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.9570   -1.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9740   -2.5339   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3385    5.0726   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2887    5.6754    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4533    4.7898   -0.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7536    3.9685    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    3.9867    1.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6998    5.4196    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.0967    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.9964    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.9950    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.4943    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.0200    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.8280   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.5335   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411   -3.3018    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -2.5236    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -1.5060    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -2.1955   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -4.1049   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -3.0043   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -4.1303    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -5.8582   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -4.9297   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -6.6628    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -6.3049   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6333   -5.5072    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -3.7051    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9708    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -6.8204   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -6.6185   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -7.5144   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -6.2886   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -5.8614    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -6.1514    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -3.6869    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -3.9364    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -4.3340   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015015 (Sirolimus)


  Mrv1652303062020292D          

 68 71  0  0  0  0            999 V2000
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10001.766310002.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015015

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

> <INCHI_KEY>
QFJCIRLUMZQUOT-HPLJOQBZSA-N

> <FORMULA>
C51H79NO13

> <MOLECULAR_WEIGHT>
914.187

> <EXACT_MASS>
913.555141608

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.03940623091498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.45083982266667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197872426823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999998

> <JCHEM_REFRACTIVITY>
250.66320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015015 (Sirolimus)

HMDB0015015
     RDKit          3D
Sirolimus
144147  0  0  0  0  0  0  0  0999 V2000
    6.6804   -2.3572    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -2.1949    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -2.1138    0.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0241   -3.3014   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -3.8959    0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888   -5.1662   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -5.8330    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -4.8304    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8815   -4.7165    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -3.4868    0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -2.5989    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.9770    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -3.4438   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -2.4795   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -4.3725   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -4.8869   -2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -4.7767   -1.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -6.2166   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -6.4202   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -5.6748    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -4.1758    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.9570   -1.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9740   -2.5339   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -2.4620   -2.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -1.5484   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.3828   -0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2061   -0.0259    0.8557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1613   -1.1218    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.0712    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    0.4487    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0139   -0.4221    2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3944    0.0167    2.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4185   -0.5416    1.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6307    0.0838    2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671   -0.3556    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4710   -1.5495   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2459   -1.9799   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    0.7639    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.8141   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    2.0492   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.9546    0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    3.3971   -1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2028    3.3465   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    3.8516   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    5.0726   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    5.7130   -3.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    5.9280   -0.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2144    5.3312    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    6.3419   -0.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6290    7.7175   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    8.3851   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    5.6754    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.8729    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    4.7898   -0.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1504    3.9313   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    3.9685    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    3.9867    1.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6998    5.4196    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.0967    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.9964    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.9950    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.4943    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.0200    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.8280   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.5335   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411   -3.3018    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -2.5236    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -1.5060    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -2.1955   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -4.1049   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -3.0043   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -4.1303    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -5.8582   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -4.9297   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -6.6628    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -6.3049   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -5.1139    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -4.9229    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -5.5072    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -3.7051    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9708    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -6.8204   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -6.6185   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -7.5144   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -6.2886   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -5.8614    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -6.1514    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -3.6869    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -3.9364    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -4.3340   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.4432    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.9257    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -0.6950    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.8493    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -1.6952    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    0.7362   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729   -0.9365   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    1.4630    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -1.4945    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -0.4026    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347    1.1024    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -0.5284    3.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5345   -1.6324    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9301   -0.0643    3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8590   -0.0774   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2578   -1.2152   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -2.9163   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3044   -2.1586   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6729    6.4314   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 65142  1  0
 65143  1  0
 65144  1  0
M  END
Download

PDB for HMDB0015015 (Sirolimus)

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0    8660.6448670.359   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8661.9788669.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.6478671.144   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8664.6478672.681   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8665.9788671.916   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8667.3048671.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.6348671.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.9648671.144   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8672.6318675.752   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8671.0408676.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8675.2878674.218   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8668.6348673.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3048669.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6308668.818   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8669.9608669.587   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8668.6308667.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3008666.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.9568666.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.9568664.948   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.6268664.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.2868664.174   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8672.6168664.945   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8671.2868662.627   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8669.9568661.856   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8668.3658662.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.6128661.853   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8673.9428662.619   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8672.6128660.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.2868659.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.1758657.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8668.6268657.975   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8667.2858657.201   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8665.9588657.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8665.9588659.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8664.6328660.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8664.6328661.849   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8663.3058662.623   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8663.3058664.171   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8660.6488668.818   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    8659.3178669.583   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0    8660.6488665.730   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0    8657.9908667.262   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0    8661.9788663.408   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0    8661.9748661.856   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    8660.3858662.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8665.9628662.615   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8670.8758656.611   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8673.9428659.535   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0    8668.6348670.375   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0    8663.3058670.379   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0    8661.9778674.227   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8660.6438673.457   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8660.6438671.917   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0    8661.9778671.147   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0    8663.3118671.917   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8663.3118673.457   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8660.6498667.258   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8659.3158666.488   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8659.3158664.948   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8660.6498664.178   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8661.9838664.948   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0    8661.9838666.488   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0    8672.6288674.218   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8671.2958673.448   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8671.2958671.908   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8672.6288671.138   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8673.9628671.908   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8673.9628673.448   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   54   39                                                  
CONECT    3    4    5   55                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   49   13    5                                             
CONECT    7    6    8   12                                                  
CONECT    8    7   65                                                       
CONECT    9   10   63                                                       
CONECT   10    9                                                            
CONECT   11   68                                                            
CONECT   12    7                                                            
CONECT   13   14    6                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   17   18   14                                                  
CONECT   17   16                                                            
CONECT   18   19   16                                                       
CONECT   19   20   21   18                                                  
CONECT   20   19                                                            
CONECT   21   22   23   19                                                  
CONECT   22   21                                                            
CONECT   23   24   26   21                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27   28   23                                                  
CONECT   27   26                                                            
CONECT   28   48   29   26                                                  
CONECT   29   30   28                                                       
CONECT   30   47   31   29                                                  
CONECT   31   32   30                                                       
CONECT   32   33   31                                                       
CONECT   33   34   32                                                       
CONECT   34   35   33                                                       
CONECT   35   36   34                                                       
CONECT   36   46   37   35                                                  
CONECT   37   44   38   36                                                  
CONECT   38   61   37                                                       
CONECT   39   40    2   57                                                  
CONECT   40   39                                                            
CONECT   41   57                                                            
CONECT   42   58                                                            
CONECT   43   61                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   36                                                            
CONECT   47   30                                                            
CONECT   48   28                                                            
CONECT   49    6                                                            
CONECT   50   55                                                            
CONECT   51   52   56                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55    2                                                  
CONECT   55   56   54   50    3                                             
CONECT   56   51   55                                                       
CONECT   57   58   62   41   39                                             
CONECT   58   57   59   42                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   43   38                                             
CONECT   62   57   61                                                       
CONECT   63   64   68    9                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66    8                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   63   67   11                                                  
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
Download

3D PDB for HMDB0015015 (Sirolimus)

COMPND    HMDB0015015
HETATM    1  C1  UNL     1       6.680  -2.357   2.172  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.480  -2.195   1.511  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.665  -2.114   0.150  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.024  -3.301  -0.533  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.881  -3.896   0.263  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.489  -5.166  -0.454  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.299  -5.833   0.147  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.443  -4.830   0.881  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.881  -4.716   2.323  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.589  -3.487   0.241  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.760  -2.599   0.929  1.00  0.00           O  
HETATM   12  O3  UNL     1       2.883  -2.977   0.355  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.192  -3.444  -1.188  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.673  -2.479  -1.881  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.324  -4.372  -1.877  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.834  -4.887  -2.954  1.00  0.00           O  
HETATM   17  N1  UNL     1      -0.974  -4.777  -1.532  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.271  -6.217  -1.542  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.643  -6.420  -0.918  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.788  -5.675   0.370  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.496  -4.176   0.218  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.099  -3.957  -1.183  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.974  -2.534  -1.620  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.307  -2.462  -2.713  1.00  0.00           O  
HETATM   25  O7  UNL     1      -2.513  -1.548  -0.912  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.213  -0.383  -0.275  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.206  -0.026   0.856  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.161  -1.122   1.898  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.581   0.071   0.253  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.691   0.449   1.156  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.014  -0.422   2.308  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.394   0.017   2.885  1.00  0.00           C  
HETATM   33  C25 UNL     1      -8.419  -0.542   1.920  1.00  0.00           C  
HETATM   34  O8  UNL     1      -9.631   0.084   2.177  1.00  0.00           O  
HETATM   35  C26 UNL     1      -7.967  -0.356   0.496  1.00  0.00           C  
HETATM   36  O9  UNL     1      -7.471  -1.549  -0.023  1.00  0.00           O  
HETATM   37  C27 UNL     1      -8.246  -1.980  -1.085  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.955   0.764   0.364  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.033   0.814  -1.198  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.636   2.049  -0.483  1.00  0.00           C  
HETATM   41  O10 UNL     1      -1.072   1.955   0.584  1.00  0.00           O  
HETATM   42  C31 UNL     1      -1.908   3.397  -1.038  1.00  0.00           C  
HETATM   43  C32 UNL     1      -3.203   3.347  -1.861  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.815   3.852  -1.944  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.338   5.073  -2.024  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.147   5.713  -3.382  1.00  0.00           C  
HETATM   47  C36 UNL     1       0.051   5.928  -0.873  1.00  0.00           C  
HETATM   48  O11 UNL     1      -0.214   5.331   0.355  1.00  0.00           O  
HETATM   49  C37 UNL     1       1.507   6.342  -0.906  1.00  0.00           C  
HETATM   50  O12 UNL     1       1.629   7.718  -0.667  1.00  0.00           O  
HETATM   51  C38 UNL     1       2.291   8.385  -1.685  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.289   5.675   0.171  1.00  0.00           C  
HETATM   53  O13 UNL     1       1.947   5.873   1.322  1.00  0.00           O  
HETATM   54  C40 UNL     1       3.453   4.790  -0.084  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.150   3.931  -1.294  1.00  0.00           C  
HETATM   56  C42 UNL     1       3.754   3.969   1.131  1.00  0.00           C  
HETATM   57  C43 UNL     1       5.200   3.987   1.526  1.00  0.00           C  
HETATM   58  C44 UNL     1       5.700   5.420   1.371  1.00  0.00           C  
HETATM   59  C45 UNL     1       6.064   3.097   0.729  1.00  0.00           C  
HETATM   60  C46 UNL     1       6.630   1.996   1.198  1.00  0.00           C  
HETATM   61  C47 UNL     1       5.916   0.995   2.007  1.00  0.00           C  
HETATM   62  C48 UNL     1       4.730   0.494   1.653  1.00  0.00           C  
HETATM   63  C49 UNL     1       4.401   0.020   0.323  1.00  0.00           C  
HETATM   64  C50 UNL     1       5.108  -0.828  -0.392  1.00  0.00           C  
HETATM   65  C51 UNL     1       5.395  -0.534  -1.842  1.00  0.00           C  
HETATM   66  H1  UNL     1       7.141  -3.302   1.803  1.00  0.00           H  
HETATM   67  H2  UNL     1       6.442  -2.524   3.250  1.00  0.00           H  
HETATM   68  H3  UNL     1       7.359  -1.506   2.090  1.00  0.00           H  
HETATM   69  H4  UNL     1       6.763  -2.195  -0.058  1.00  0.00           H  
HETATM   70  H5  UNL     1       5.770  -4.105  -0.688  1.00  0.00           H  
HETATM   71  H6  UNL     1       4.581  -3.004  -1.520  1.00  0.00           H  
HETATM   72  H7  UNL     1       4.307  -4.130   1.284  1.00  0.00           H  
HETATM   73  H8  UNL     1       4.352  -5.858  -0.388  1.00  0.00           H  
HETATM   74  H9  UNL     1       3.382  -4.930  -1.533  1.00  0.00           H  
HETATM   75  H10 UNL     1       2.572  -6.663   0.846  1.00  0.00           H  
HETATM   76  H11 UNL     1       1.734  -6.305  -0.673  1.00  0.00           H  
HETATM   77  H12 UNL     1       0.370  -5.114   0.856  1.00  0.00           H  
HETATM   78  H13 UNL     1       1.028  -4.923   3.006  1.00  0.00           H  
HETATM   79  H14 UNL     1       2.633  -5.507   2.525  1.00  0.00           H  
HETATM   80  H15 UNL     1       2.274  -3.705   2.556  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.410  -2.971   1.761  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.580  -6.820  -0.954  1.00  0.00           H  
HETATM   83  H18 UNL     1      -1.318  -6.619  -2.566  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.691  -7.514  -0.639  1.00  0.00           H  
HETATM   85  H20 UNL     1      -3.473  -6.289  -1.636  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.832  -5.861   0.726  1.00  0.00           H  
HETATM   87  H22 UNL     1      -2.126  -6.151   1.125  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.454  -3.687   0.502  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.700  -3.936   0.931  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.973  -4.334  -1.818  1.00  0.00           H  
HETATM   91  H26 UNL     1      -1.220  -0.443   0.282  1.00  0.00           H  
HETATM   92  H27 UNL     1      -2.990   0.926   1.327  1.00  0.00           H  
HETATM   93  H28 UNL     1      -2.967  -0.695   2.922  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.952  -1.849   1.838  1.00  0.00           H  
HETATM   95  H30 UNL     1      -2.194  -1.695   1.707  1.00  0.00           H  
HETATM   96  H31 UNL     1      -4.581   0.736  -0.655  1.00  0.00           H  
HETATM   97  H32 UNL     1      -4.873  -0.937  -0.199  1.00  0.00           H  
HETATM   98  H33 UNL     1      -5.414   1.463   1.610  1.00  0.00           H  
HETATM   99  H34 UNL     1      -6.212  -1.494   2.048  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.285  -0.403   3.130  1.00  0.00           H  
HETATM  101  H36 UNL     1      -7.435   1.102   2.989  1.00  0.00           H  
HETATM  102  H37 UNL     1      -7.475  -0.528   3.847  1.00  0.00           H  
HETATM  103  H38 UNL     1      -8.535  -1.632   2.152  1.00  0.00           H  
HETATM  104  H39 UNL     1      -9.930  -0.064   3.095  1.00  0.00           H  
HETATM  105  H40 UNL     1      -8.859  -0.077  -0.094  1.00  0.00           H  
HETATM  106  H41 UNL     1      -8.258  -1.215  -1.916  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.846  -2.916  -1.520  1.00  0.00           H  
HETATM  108  H43 UNL     1      -9.304  -2.159  -0.797  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.446   1.691   0.720  1.00  0.00           H  
HETATM  110  H45 UNL     1      -6.684   0.864  -0.691  1.00  0.00           H  
HETATM  111  H46 UNL     1      -1.256   0.558  -1.990  1.00  0.00           H  
HETATM  112  H47 UNL     1      -2.959   0.934  -1.794  1.00  0.00           H  
HETATM  113  H48 UNL     1      -2.124   4.151  -0.250  1.00  0.00           H  
HETATM  114  H49 UNL     1      -3.463   4.424  -2.089  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.010   2.977  -1.219  1.00  0.00           H  
HETATM  116  H51 UNL     1      -3.083   2.860  -2.826  1.00  0.00           H  
HETATM  117  H52 UNL     1      -0.388   3.071  -2.594  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.057   6.229  -3.725  1.00  0.00           H  
HETATM  119  H54 UNL     1       0.129   4.890  -4.105  1.00  0.00           H  
HETATM  120  H55 UNL     1       0.673   6.431  -3.402  1.00  0.00           H  
HETATM  121  H56 UNL     1      -0.572   6.846  -0.924  1.00  0.00           H  
HETATM  122  H57 UNL     1       0.277   4.463   0.356  1.00  0.00           H  
HETATM  123  H58 UNL     1       1.974   6.091  -1.879  1.00  0.00           H  
HETATM  124  H59 UNL     1       3.322   8.003  -1.834  1.00  0.00           H  
HETATM  125  H60 UNL     1       1.759   8.426  -2.634  1.00  0.00           H  
HETATM  126  H61 UNL     1       2.409   9.439  -1.331  1.00  0.00           H  
HETATM  127  H62 UNL     1       4.301   5.454  -0.357  1.00  0.00           H  
HETATM  128  H63 UNL     1       3.327   4.486  -2.238  1.00  0.00           H  
HETATM  129  H64 UNL     1       3.787   3.025  -1.343  1.00  0.00           H  
HETATM  130  H65 UNL     1       2.094   3.566  -1.278  1.00  0.00           H  
HETATM  131  H66 UNL     1       3.181   4.393   1.985  1.00  0.00           H  
HETATM  132  H67 UNL     1       3.347   2.945   0.987  1.00  0.00           H  
HETATM  133  H68 UNL     1       5.245   3.762   2.617  1.00  0.00           H  
HETATM  134  H69 UNL     1       6.465   5.593   2.148  1.00  0.00           H  
HETATM  135  H70 UNL     1       4.874   6.109   1.548  1.00  0.00           H  
HETATM  136  H71 UNL     1       6.208   5.560   0.394  1.00  0.00           H  
HETATM  137  H72 UNL     1       6.247   3.359  -0.304  1.00  0.00           H  
HETATM  138  H73 UNL     1       7.695   1.791   0.988  1.00  0.00           H  
HETATM  139  H74 UNL     1       6.396   0.655   2.940  1.00  0.00           H  
HETATM  140  H75 UNL     1       3.950   0.441   2.432  1.00  0.00           H  
HETATM  141  H76 UNL     1       3.468   0.410  -0.124  1.00  0.00           H  
HETATM  142  H77 UNL     1       5.686  -1.455  -2.374  1.00  0.00           H  
HETATM  143  H78 UNL     1       6.209   0.193  -1.940  1.00  0.00           H  
HETATM  144  H79 UNL     1       4.448  -0.173  -2.303  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4   64   69
CONECT    4    5   70   71
CONECT    5    6   12   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   10   77
CONECT    9   78   79   80
CONECT   10   11   12   13
CONECT   11   81
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   90
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   39   91
CONECT   27   28   29   92
CONECT   28   93   94   95
CONECT   29   30   96   97
CONECT   30   31   38   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34   35  103
CONECT   34  104
CONECT   35   36   38  105
CONECT   36   37
CONECT   37  106  107  108
CONECT   38  109  110
CONECT   39   40  111  112
CONECT   40   41   41   42
CONECT   42   43   44  113
CONECT   43  114  115  116
CONECT   44   45   45  117
CONECT   45   46   47
CONECT   46  118  119  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50   52  123
CONECT   50   51
CONECT   51  124  125  126
CONECT   52   53   53   54
CONECT   54   55   56  127
CONECT   55  128  129  130
CONECT   56   57  131  132
CONECT   57   58   59  133
CONECT   58  134  135  136
CONECT   59   60   60  137
CONECT   60   61  138
CONECT   61   62   62  139
CONECT   62   63  140
CONECT   63   64   64  141
CONECT   64   65
CONECT   65  142  143  144
END
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SMILES for HMDB0015015 (Sirolimus)

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC
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INCHI for HMDB0015015 (Sirolimus)

InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-RapamycinChEBI
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneChEBI
Antibiotic ay 22989ChEBI
RapamuneChEBI
RapamycinChEBI
SirolimusumChEBI
PerceivaHMDB
RAPAHMDB
RPMHMDB
RapammuneHMDB
RapamysinHMDB
SirolimusMeSH
Chemical FormulaC51H79NO13
Average Molecular Weight914.187
Monoisotopic Molecular Weight913.555141608
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Traditional Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS Registry Number53123-88-9
SMILES
[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC
InChI Identifier
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChI KeyQFJCIRLUMZQUOT-HPLJOQBZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • 1,2,5-trisubstituted-imidazole
  • Benzoyl
  • Imidazolyl carboxylic acid derivative
  • Trisubstituted imidazole
  • Dicarboxylic acid or derivatives
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Thiophene
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0017 g/LNot Available
LogP4.3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP4.85ALOGPS
logP7.45ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area195.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity250.66 m³·mol⁻¹ChemAxon
Polarizability101.04 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-326.14630932474
DeepCCS[M+Na]+300.16830932474
AllCCS[M+H]+305.332859911
AllCCS[M+H-H2O]+304.532859911
AllCCS[M+NH4]+306.032859911
AllCCS[M+Na]+306.232859911
AllCCS[M-H]-267.632859911
AllCCS[M+Na-2H]-275.332859911
AllCCS[M+HCOO]-283.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 10V, Positive-QTOFsplash10-03di-0000000093-379b8536bf0d250503f62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 20V, Positive-QTOFsplash10-0ik9-0000000091-3004576d17e4f03b41882021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 40V, Positive-QTOFsplash10-004i-4400000930-f03a24fd3f722c6afd5c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 10V, Negative-QTOFsplash10-03di-0000000049-f6a2382dc8894bbb64f22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 20V, Negative-QTOFsplash10-03di-0000000296-07a51d1699d0d2ac9cf62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sirolimus 40V, Negative-QTOFsplash10-0k9f-0200000920-61cdd1fc72d91791ecbe2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00877 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00877 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00877
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00018055
Chemspider ID10482078
KEGG Compound IDC07909
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRapamycin
METLIN IDNot Available
PubChem Compound5284616
PDB IDNot Available
ChEBI ID9168
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pritchard DI: Sourcing a chemical succession for cyclosporin from parasites and human pathogens. Drug Discov Today. 2005 May 15;10(10):688-91. [PubMed:15896681 ]
  2. Chan S: Targeting the mammalian target of rapamycin (mTOR): a new approach to treating cancer. Br J Cancer. 2004 Oct 18;91(8):1420-4. [PubMed:15365568 ]
  3. Sun SY, Rosenberg LM, Wang X, Zhou Z, Yue P, Fu H, Khuri FR: Activation of Akt and eIF4E survival pathways by rapamycin-mediated mammalian target of rapamycin inhibition. Cancer Res. 2005 Aug 15;65(16):7052-8. [PubMed:16103051 ]
  4. Shuchman M: Trading restenosis for thrombosis? New questions about drug-eluting stents. N Engl J Med. 2006 Nov 9;355(19):1949-52. [PubMed:17093244 ]
  5. Graziani EI: Recent advances in the chemistry, biosynthesis and pharmacology of rapamycin analogs. Nat Prod Rep. 2009 May;26(5):602-9. doi: 10.1039/b804602f. Epub 2009 Mar 5. [PubMed:19387497 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  2. Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]
Enzyme Details
2. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
Enzyme Details
3. Cytochrome P450 3A7
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
Enzyme Details
4. Heparin-binding growth factor 2
General function:
Involved in growth factor activity
Specific function:
The heparin-binding growth factors are angiogenic agents in vivo and are potent mitogens for a variety of cell types in vitro. There are differences in the tissue distribution and concentration of these 2 growth factors
Gene Name:
FGF2
Uniprot ID:
P09038
Molecular weight:
30769.7
References
  1. Sehgal SN: Sirolimus: its discovery, biological properties, and mechanism of action. Transplant Proc. 2003 May;35(3 Suppl):7S-14S. [PubMed:12742462 ]
Enzyme Details
5. Serine/threonine-protein kinase mTOR
General function:
Involved in binding
Specific function:
Kinase subunit of both mTORC1 and mTORC2, which regulate cell growth and survival in response to nutrient and hormonal signals. mTORC1 is activated in response to growth factors or amino-acids. Amino-acid-signaling to mTORC1 is mediated by Rag GTPases, which cause amino-acid-induced relocalization of mTOR within the endomembrane system. Growth factor-stimulated mTORC1 activation involves AKT1-mediated phosphorylation of TSC1-TSC2, which leads to the activation of the RHEB GTPase that potently activates the protein kinase activity of mTORC1. Activated mTORC1 up-regulates protein synthesis by phosphorylating key regulators of mRNA translation and ribosome synthesis. mTORC1 phosphorylates EIF4EBP1 and releases it from inhibiting the elongation initiation factor 4E (eiF4E). mTORC1 phosphorylates and activates S6K1 at 'Thr-421', which then promotes protein synthesis by phosphorylating PDCD4 and targeting it for degradation. mTORC2 is also activated by growth factors, but seems to be nutrient- insensitive. mTORC2 seems to function upstream of Rho GTPases to regulate the actin cytoskeleton, probably by activating one or more Rho-type guanine nucleotide exchange factors. mTORC2 promotes the serum-induced formation of stress-fibers or F-actin. mTORC2 plays a critical role in AKT1 'Ser-473' phosphorylation, which may facilitate the phosphorylation of the activation loop of AKT1 on 'Thr-308' by PDK1 which is a prerequisite for full activation. mTORC2 regulates the phosphorylation of SGK1 at 'Ser-422'. mTORC2 also modulates the phosphorylation of PRKCA on 'Ser-657'
Gene Name:
MTOR
Uniprot ID:
P42345
Molecular weight:
288889.0
References
  1. Dowling RJ, Topisirovic I, Fonseca BD, Sonenberg N: Dissecting the role of mTOR: lessons from mTOR inhibitors. Biochim Biophys Acta. 2010 Mar;1804(3):433-9. doi: 10.1016/j.bbapap.2009.12.001. Epub 2009 Dec 11. [PubMed:20005306 ]
  2. Shuuin T, Karashima H: [Mammalian target of rapamycin, its mode of action and clinical response in metastatic clear cell carcinoma]. Gan To Kagaku Ryoho. 2009 Jul;36(7):1076-9. [PubMed:19620795 ]
  3. Sehgal SN: Sirolimus: its discovery, biological properties, and mechanism of action. Transplant Proc. 2003 May;35(3 Suppl):7S-14S. [PubMed:12742462 ]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
6. Peptidyl-prolyl cis-trans isomerase FKBP1A
General function:
Involved in protein folding
Specific function:
May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
Gene Name:
FKBP1A
Uniprot ID:
P62942
Molecular weight:
11950.7
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Sehgal SN: Sirolimus: its discovery, biological properties, and mechanism of action. Transplant Proc. 2003 May;35(3 Suppl):7S-14S. [PubMed:12742462 ]

Transporters

Enzyme Details
1. Solute carrier organic anion transporter family member 1B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Fehrenbach T, Cui Y, Faulstich H, Keppler D: Characterization of the transport of the bicyclic peptide phalloidin by human hepatic transport proteins. Naunyn Schmiedebergs Arch Pharmacol. 2003 Nov;368(5):415-20. Epub 2003 Oct 3. [PubMed:14530907 ]
Enzyme Details
2. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Schuetz EG, Beck WT, Schuetz JD: Modulators and substrates of P-glycoprotein and cytochrome P4503A coordinately up-regulate these proteins in human colon carcinoma cells. Mol Pharmacol. 1996 Feb;49(2):311-8. [PubMed:8632764 ]
  2. Wacher VJ, Silverman JA, Wong S, Tran-Tau P, Chan AO, Chai A, Yu XQ, O'Mahony D, Ramtoola Z: Sirolimus oral absorption in rats is increased by ketoconazole but is not affected by D-alpha-tocopheryl poly(ethylene glycol 1000) succinate. J Pharmacol Exp Ther. 2002 Oct;303(1):308-13. [PubMed:12235265 ]
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