MiMeDB: Showing metabocard for Isopentenyl-AMP (MMDBc0053381)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:22:43 UTC

Update Date

2022-09-01 02:26:22 UTC

MiMeDB ID

MMDBc0053381

Metabolite Identification

Common Name

Isopentenyl-AMP

Description

Structure

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


  Mrv1652304202018272D          

 28 30  0  0  0  0            999 V2000
 9987.5047 9984.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2953 9984.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8027 9986.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5185 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2323 9986.2738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8217 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9480 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6468 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4166 9986.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7500 9985.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.0046 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.8285 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.0831 9985.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.0333 9986.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0333 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9986.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3197 9987.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9985.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9986.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9987.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9987.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9989.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0301 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4600 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1752 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9988.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11  1  1  1  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 19 16  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 22 28  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END

HMDB0304433
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-monophosphate
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.1678    0.8727    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533   -0.2363    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -1.6149    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.0464   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.0486   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.1577   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0616   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.1101   -1.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1631   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    2.0543   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.9175   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.1707   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.1635    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.7307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.5326   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    1.3706   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7677    0.9824    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.8161    0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8375   -0.1926    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.3154    0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -1.4556    1.4230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2472   -1.8678    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969   -0.8907    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.8454    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.4343   -1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0208    0.7089   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.3052   -1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1862    2.5509   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.6479    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4894    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.3031    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -1.6497    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.9578   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.3066    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0490   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -0.8326   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.9849   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -2.0423   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724    3.0981   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.2661    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    2.4181   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7958    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.1703    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.1265    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724   -0.4279    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -3.6411    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.6482   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.0431   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.8399   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    3.0893   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END


  Mrv1652304202018272D          

 28 30  0  0  0  0            999 V2000
 9987.5047 9984.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2953 9984.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8027 9986.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5185 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2323 9986.2738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8217 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9480 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6468 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4166 9986.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7500 9985.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.0046 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.8285 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.0831 9985.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.0333 9986.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0333 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9986.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3197 9987.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9985.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9986.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9987.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9987.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9989.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0301 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4600 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1752 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9988.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11  1  1  1  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 19 16  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 22 28  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053381

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
DUISZFLWBAPRBR-SDBHATRESA-N

> <FORMULA>
C15H22N5O7P

> <MOLECULAR_WEIGHT>
415.343

> <EXACT_MASS>
415.125685066

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73754594865307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-2.857238207207811

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251748329837749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2234660390076773

> <JCHEM_PKA_STRONGEST_BASIC>
3.7017886982986403

> <JCHEM_POLAR_SURFACE_AREA>
172.07999999999996

> <JCHEM_REFRACTIVITY>
98.6801

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Isopentenyl-AMP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304433
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-monophosphate
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.1678    0.8727    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533   -0.2363    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -1.6149    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.0464   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.0486   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.1577   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0616   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.1101   -1.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1631   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    2.0543   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.9175   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.1707   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.1635    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.7307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.5326   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    1.3706   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7677    0.9824    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.8161    0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8375   -0.1926    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.3154    0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -1.4556    1.4230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2472   -1.8678    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969   -0.8907    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.8454    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.4343   -1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0208    0.7089   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.3052   -1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1862    2.5509   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.6479    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4894    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.3031    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -1.6497    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.9578   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.3066    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0490   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -0.8326   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.9849   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -2.0423   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724    3.0981   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.2661    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    2.4181   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7958    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.1703    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.1265    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724   -0.4279    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -3.6411    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.6482   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.0431   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.8399   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    3.0893   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0    8643.3428637.587   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8646.6858637.568   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8647.6328641.045   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8648.9688640.276   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8650.3008641.045   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8649.5348642.379   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8651.6368640.276   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8651.0748642.379   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8645.0448641.196   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8643.8008640.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8644.2758638.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8645.8138638.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8646.2888640.292   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8642.4628641.047   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8642.4628642.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8639.7988641.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8639.7988642.585   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8641.1308643.354   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0    8638.4628640.278   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8637.1308641.047   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8637.1308642.585   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8638.4628643.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8634.4578647.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8633.1238644.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8634.4578645.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8635.7928644.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8637.1278645.669   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0    8638.4628644.899   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4   13                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   10   13                                                       
CONECT   10   11    9   14                                                  
CONECT   11   10   12    1                                                  
CONECT   12   11   13    2                                                  
CONECT   13   12    9    3                                                  
CONECT   14   10   15   16                                                  
CONECT   15   14   18                                                       
CONECT   16   19   14   17                                                  
CONECT   17   22   18   16                                                  
CONECT   18   15   17                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   28   21                                                  
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0304433
HETATM    1  C1  UNL     1       7.168   0.873   1.258  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.553  -0.236   0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.092  -1.615   0.578  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.525   0.046  -0.314  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.909  -1.049  -1.099  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.519  -1.158  -0.699  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.639  -0.062  -0.883  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.001   1.110  -1.419  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.190   2.163  -1.606  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.907   2.054  -1.233  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.461   0.917  -0.688  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.314  -0.171  -0.498  1.00  0.00           C  
HETATM   13  N4  UNL     1       0.624  -1.164   0.055  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.641  -0.731   0.220  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.764   0.533  -0.225  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.950   1.371  -0.233  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.768   0.982   0.793  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.045   0.816   0.324  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.838  -0.193   1.088  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.109  -0.315   0.572  1.00  0.00           O  
HETATM   21  P1  UNL     1      -7.027  -1.456   1.423  1.00  0.00           P  
HETATM   22  O3  UNL     1      -8.247  -1.868   0.658  1.00  0.00           O  
HETATM   23  O4  UNL     1      -7.497  -0.891   2.937  1.00  0.00           O  
HETATM   24  O5  UNL     1      -6.044  -2.845   1.573  1.00  0.00           O  
HETATM   25  C14 UNL     1      -3.894   0.434  -1.144  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.021   0.709  -1.879  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.712   1.305  -1.517  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.186   2.551  -1.916  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.465   1.648   0.504  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.047   0.489   1.802  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.441   1.303   1.992  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.835  -1.650   1.388  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.570  -1.958  -0.350  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.263  -2.307   0.901  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.135   1.049  -0.391  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.936  -0.833  -2.197  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.464  -1.985  -0.951  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.211  -2.042  -0.288  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.572   3.098  -2.059  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.499  -1.266   0.645  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.636   2.418  -0.051  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.607   1.796   0.312  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.285  -1.170   1.019  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.869   0.126   2.143  1.00  0.00           H  
HETATM   45  H17 UNL     1      -8.372  -0.428   2.918  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.466  -3.641   1.210  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.654  -0.648  -1.257  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.229  -0.043  -2.511  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.073   0.840  -2.294  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.407   3.089  -1.107  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   39
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   40
CONECT   15   16
CONECT   16   17   27   41
CONECT   17   18
CONECT   18   19   25   42
CONECT   19   20   43   44
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0304433
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-monophosphate
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.1678    0.8727    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533   -0.2363    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -1.6149    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.0464   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.0486   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.1577   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0616   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.1101   -1.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1631   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    2.0543   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.9175   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.1707   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.1635    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.7307    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.5326   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    1.3706   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7677    0.9824    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.8161    0.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8375   -0.1926    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.3154    0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -1.4556    1.4230 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2472   -1.8678    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969   -0.8907    2.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -2.8454    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.4343   -1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0208    0.7089   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.3052   -1.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1862    2.5509   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.6479    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4894    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.3031    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -1.6497    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.9578   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -2.3066    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0490   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -0.8326   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.9849   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -2.0423   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724    3.0981   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.2661    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    2.4181   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7958    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.1703    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.1265    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724   -0.4279    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661   -3.6411    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.6482   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -0.0431   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.8399   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    3.0893   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₅O₇P

Average Molecular Weight

415.343

Monoisotopic Molecular Weight

415.125685066

IUPAC Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

Isopentenyl-AMP

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

InChI Key

DUISZFLWBAPRBR-SDBHATRESA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-2.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.68 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-2092200000-3e5e9ed89d4634952818	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5490000000-64cdb7f1346c310f4278	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9460000000-7756e181923124ce7938	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0imi-7072900000-8c487afe2b1f0ad23088	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9150000000-98b5ddeab68e1c2ba149	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-f0eeff9a24fee8132a7c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0032900000-e3ccb496083bab162c2d	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0292200000-dad9466447a1d355b758	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3690000000-c7104a4e07b640bb276f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5000900000-c6824de257ee37577cd3	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000200000-fa18e0ba1d6c68dca3e6	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-59070a00c7090c220975	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites
Fungi	Ascomycota	1
	Proteobacteria	10	Human
NULL	Proteobacteria	2
	Actinobacteria	3	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Isopentenyl-AMP (MMDBc0053381)

MOL for #<Metabolite:0x000055b76d3c83e8>

3D MOL for #<Metabolite:0x000055b76d3c83e8>

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PDB for #<Metabolite:0x000055b76d3c83e8>

3D PDB for #<Metabolite:0x000055b76d3c83e8>

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INCHI for #<Metabolite:0x000055b76d3c83e8>

Structure for #<Metabolite:0x000055b76d3c83e8>

3D Structure for #<Metabolite:0x000055b76d3c83e8>