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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014603

Secondary Accession Numbers

HMDB14603

Metabolite Identification

Common Name

Verteporfin

Description

Verteporfin, otherwise known as benzoporphyrin derivative (trade name Visudyne), is a medication used as a photosensitizer for photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with conditions such as the wet form of macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when stimulated by nonthermal red light with a wavelength of 693 nm in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels.

Structure

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


  Mrv0541 02231214422D          

 53 58  0  0  1  0            999 V2000
    5.6007    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0786   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4881   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7283   -1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 45 50  1  0  0  0  0
 47 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

HMDB0014603
     RDKit          3D
Verteporfin
 95100  0  0  0  0  0  0  0  0999 V2000
    2.5145   -6.8137    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -6.1140    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8534   -3.8666   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -3.5200   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.2499   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -1.1948   -0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.0353   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2996   -4.0066   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -3.2893   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -2.1865    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -3.1395    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  6
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END


  Mrv0541 02231214422D          

 53 58  0  0  1  0            999 V2000
    5.6007    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    4.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -4.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    2.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8461    2.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1135    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 26  2  0  0  0  0
  5 49  1  0  0  0  0
  5 53  1  0  0  0  0
  6 49  2  0  0  0  0
  7 52  1  0  0  0  0
  8 52  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 42  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 31 43  1  0  0  0  0
 32 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  2  0  0  0  0
 35 47  1  0  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 48  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014603

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1

> <INCHI_KEY>
YTZALCGQUPRCGW-MXVXOLGGSA-N

> <FORMULA>
C41H42N4O8

> <MOLECULAR_WEIGHT>
718.7942

> <EXACT_MASS>
718.30026434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
81.28658812012071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²⁴]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.339655556389154

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.627561772183292

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115333099518548

> <JCHEM_PKA_STRONGEST_BASIC>
4.775391617217901

> <JCHEM_POLAR_SURFACE_AREA>
173.56

> <JCHEM_REFRACTIVITY>
199.08480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
VERT

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014603
     RDKit          3D
Verteporfin
 95100  0  0  0  0  0  0  0  0999 V2000
    2.5145   -6.8137    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -6.1140    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -5.0838    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -4.9884    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -5.9609    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -3.8666   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -3.5200   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.2499   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -1.1948   -0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.0353   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    1.1410   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.3435   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.6131    0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    1.2372    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.8953    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -0.3693    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.4546    0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.5814    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -3.8047   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -4.0066   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -3.2893   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -2.1865    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -3.1395    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.8714    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.0394    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    0.9386   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    0.2007   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.6461   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    0.4454   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.4178   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    3.4596   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    4.4123   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    5.3671   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    5.2540   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    6.4274    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    7.3477   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.4818   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    3.5939   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -0.3830   -0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2758   -0.6789   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.7331   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -2.2384    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.4617    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -0.2461    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    0.5396    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6613    0.0795    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673    1.8432   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.6834    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.4341   -0.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871    1.6149    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    2.7749    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    1.4243    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    2.5617    2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -7.5663    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -6.7905    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -6.2943    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -5.9819    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -5.5913    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -6.9636    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -4.3136   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    2.0147   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.3288    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.6248    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -4.6200   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.3934   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -3.8190   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -3.7590    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   -2.5246   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.6672    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    0.5593    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    1.6537   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    1.4682   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729    0.6364   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    2.8583   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    3.9539   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.0432    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    3.9506    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    8.1820    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    6.8371   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    7.7475   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    4.3439   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.0137   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    3.1897   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -1.0445   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.2943   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.3599   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   -3.2769    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.9112    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7242    3.4736   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6972    2.0861   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9659    3.1325    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360    0.9279   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    2.8625    3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    3.4193    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    2.3582    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 20  3  1  0
 49 39  1  0
 21  6  1  0
 41  8  1  0
 37 12  2  0
 24 16  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  6
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.455   6.810   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.485   4.143   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.561   9.567   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.257   8.225   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.413  -1.221   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.747  -3.531   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.535 -10.190   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.557  -8.401   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      14.374   1.658   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.111  -0.450   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      16.738  -0.450   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      14.426  -2.559   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.604   4.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.779   5.503   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.145   4.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.140   2.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.064   4.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.572   6.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.661   2.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.970   5.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.177   6.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.240   5.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.650   2.223   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.151   2.223   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.237   0.733   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.797   8.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.747   0.321   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.612   0.784   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.747  -1.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.237  -1.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.105   0.372   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.414  -1.991   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.522   1.253   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.664  -1.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.105  -1.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.701  -3.072   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.191  -3.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.915   6.792   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.655  -4.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.080  -1.221   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.202  -3.072   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.661  -3.485   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.330   1.304   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.197  -4.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.623  -6.117   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.786  10.898   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.335  -2.097   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.110  -6.215   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.747  -1.991   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.095  -7.582   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.752  -1.495   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.062  -8.724   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.080  -1.991   0.000  0.00  0.00           C+0
CONECT    1   22   38                                                       
CONECT    2   22                                                            
CONECT    3   26   46                                                       
CONECT    4   26                                                            
CONECT    5   49   53                                                       
CONECT    6   49                                                            
CONECT    7   52                                                            
CONECT    8   52                                                            
CONECT    9   16   19                                                       
CONECT   10   25   30                                                       
CONECT   11   28   34                                                       
CONECT   12   37   42                                                       
CONECT   13   14   15   16   17                                             
CONECT   14   13   18   22                                                  
CONECT   15   13   19   20                                                  
CONECT   16    9   13   23                                                  
CONECT   17   13                                                            
CONECT   18   14   21   26                                                  
CONECT   19    9   15   24                                                  
CONECT   20   15   21                                                       
CONECT   21   18   20                                                       
CONECT   22    1    2   14                                                  
CONECT   23   16   25                                                       
CONECT   24   19   28                                                       
CONECT   25   10   23   27                                                  
CONECT   26    3    4   18                                                  
CONECT   27   25   29   33                                                  
CONECT   28   11   24   31                                                  
CONECT   29   27   30   32                                                  
CONECT   30   10   29   36                                                  
CONECT   31   28   35   43                                                  
CONECT   32   29   40                                                       
CONECT   33   27                                                            
CONECT   34   11   35   41                                                  
CONECT   35   31   34   47                                                  
CONECT   36   30   37                                                       
CONECT   37   12   36   39                                                  
CONECT   38    1                                                            
CONECT   39   37   44   45                                                  
CONECT   40   32   49                                                       
CONECT   41   34   42                                                       
CONECT   42   12   41   44                                                  
CONECT   43   31                                                            
CONECT   44   39   42   48                                                  
CONECT   45   39   50                                                       
CONECT   46    3                                                            
CONECT   47   35   51                                                       
CONECT   48   44                                                            
CONECT   49    5    6   40                                                  
CONECT   50   45   52                                                       
CONECT   51   47                                                            
CONECT   52    7    8   50                                                  
CONECT   53    5                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0014603
HETATM    1  C1  UNL     1       2.515  -6.814   1.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.513  -6.114   1.517  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.813  -5.084   0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.559  -4.988   0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.506  -5.961   1.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.853  -3.867  -0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.202  -3.520  -0.365  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.769  -2.250  -0.351  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.977  -1.195  -0.654  1.00  0.00           N  
HETATM   10  C9  UNL     1      -2.707  -0.035  -0.577  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.002   1.141  -0.395  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.621   1.344  -0.291  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.340   0.613   0.298  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.510   1.237   0.089  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.827   0.895   0.446  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.418  -0.369   0.316  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.640  -1.455   0.166  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.357  -2.581   0.047  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.689  -3.805  -0.121  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.300  -4.007  -0.028  1.00  0.00           C  
HETATM   21  N4  UNL     1       0.282  -3.289  -0.545  1.00  0.00           N  
HETATM   22  C18 UNL     1       4.750  -2.186   0.130  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.904  -3.140   0.032  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.788  -0.871   0.291  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.027  -0.039   0.448  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.244   0.939  -0.654  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.360   0.201  -1.935  1.00  0.00           C  
HETATM   28  O1  UNL     1       5.457  -0.646  -2.237  1.00  0.00           O  
HETATM   29  O2  UNL     1       7.431   0.445  -2.755  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.292   2.418  -0.660  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.281   3.460  -1.104  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.654   4.412  -0.021  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.644   5.367  -0.588  1.00  0.00           C  
HETATM   34  O3  UNL     1       4.080   5.254  -1.784  1.00  0.00           O  
HETATM   35  O4  UNL     1       4.144   6.427   0.151  1.00  0.00           O  
HETATM   36  C28 UNL     1       5.085   7.348  -0.369  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.050   2.482  -0.899  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.727   3.594  -1.671  1.00  0.00           C  
HETATM   39  C31 UNL     1      -4.091  -0.383  -0.736  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.276  -0.679  -2.251  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.104  -1.733  -0.059  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.147  -2.238   0.522  1.00  0.00           C  
HETATM   43  C35 UNL     1      -6.374  -1.462   0.684  1.00  0.00           C  
HETATM   44  C36 UNL     1      -6.404  -0.246   0.250  1.00  0.00           C  
HETATM   45  C37 UNL     1      -7.609   0.540   0.390  1.00  0.00           C  
HETATM   46  O5  UNL     1      -8.661   0.079   0.933  1.00  0.00           O  
HETATM   47  O6  UNL     1      -7.667   1.843  -0.070  1.00  0.00           O  
HETATM   48  C38 UNL     1      -8.780   2.683   0.016  1.00  0.00           C  
HETATM   49  C39 UNL     1      -5.204   0.434  -0.306  1.00  0.00           C  
HETATM   50  C40 UNL     1      -4.887   1.615   0.555  1.00  0.00           C  
HETATM   51  O7  UNL     1      -5.175   2.775   0.193  1.00  0.00           O  
HETATM   52  O8  UNL     1      -4.269   1.424   1.771  1.00  0.00           O  
HETATM   53  C41 UNL     1      -3.984   2.562   2.569  1.00  0.00           C  
HETATM   54  H1  UNL     1       2.974  -7.566   1.751  1.00  0.00           H  
HETATM   55  H2  UNL     1       2.977  -6.791   0.111  1.00  0.00           H  
HETATM   56  H3  UNL     1       1.161  -6.294   2.541  1.00  0.00           H  
HETATM   57  H4  UNL     1      -2.421  -5.982   0.698  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.722  -5.591   2.323  1.00  0.00           H  
HETATM   59  H6  UNL     1      -1.005  -6.964   1.312  1.00  0.00           H  
HETATM   60  H7  UNL     1      -2.960  -4.314  -0.566  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.682   2.015  -0.357  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.191  -0.329   0.880  1.00  0.00           H  
HETATM   63  H10 UNL     1       3.539   1.625   0.852  1.00  0.00           H  
HETATM   64  H11 UNL     1       3.373  -4.620  -0.323  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.372  -2.393  -1.211  1.00  0.00           H  
HETATM   66  H13 UNL     1       5.794  -3.819  -0.843  1.00  0.00           H  
HETATM   67  H14 UNL     1       5.982  -3.759   0.937  1.00  0.00           H  
HETATM   68  H15 UNL     1       6.820  -2.525  -0.042  1.00  0.00           H  
HETATM   69  H16 UNL     1       6.888  -0.667   0.677  1.00  0.00           H  
HETATM   70  H17 UNL     1       5.822   0.559   1.388  1.00  0.00           H  
HETATM   71  H18 UNL     1       5.395   1.654  -0.672  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.203   1.468  -0.424  1.00  0.00           H  
HETATM   73  H20 UNL     1       8.373   0.636  -2.489  1.00  0.00           H  
HETATM   74  H21 UNL     1       3.210   2.858  -1.332  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.953   3.954  -2.012  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.739   5.043   0.182  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.988   3.951   0.906  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.281   8.182   0.303  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.040   6.837  -0.610  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.706   7.748  -1.355  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.985   4.344  -0.877  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.049   4.014  -2.417  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.659   3.190  -2.062  1.00  0.00           H  
HETATM   84  H31 UNL     1      -5.307  -1.045  -2.375  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.116   0.294  -2.747  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.485  -1.360  -2.554  1.00  0.00           H  
HETATM   87  H34 UNL     1      -5.046  -3.277   0.880  1.00  0.00           H  
HETATM   88  H35 UNL     1      -7.244  -1.911   1.166  1.00  0.00           H  
HETATM   89  H36 UNL     1      -8.724   3.474  -0.777  1.00  0.00           H  
HETATM   90  H37 UNL     1      -9.697   2.086  -0.236  1.00  0.00           H  
HETATM   91  H38 UNL     1      -8.966   3.133   0.997  1.00  0.00           H  
HETATM   92  H39 UNL     1      -5.636   0.928  -1.244  1.00  0.00           H  
HETATM   93  H40 UNL     1      -4.950   2.863   3.050  1.00  0.00           H  
HETATM   94  H41 UNL     1      -3.658   3.419   1.937  1.00  0.00           H  
HETATM   95  H42 UNL     1      -3.206   2.358   3.317  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3   56
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   57   58   59
CONECT    6    7    7   21
CONECT    7    8   60
CONECT    8    9    9   41
CONECT    9   10
CONECT   10   11   11   39
CONECT   11   12   61
CONECT   12   13   37   37
CONECT   13   14   62
CONECT   14   15   30   30
CONECT   15   16   16   63
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   64
CONECT   20   21
CONECT   21   65
CONECT   22   23   24   24
CONECT   23   66   67   68
CONECT   24   25
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   28   29
CONECT   29   73
CONECT   30   31   37
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   78   79   80
CONECT   37   38
CONECT   38   81   82   83
CONECT   39   40   41   49
CONECT   40   84   85   86
CONECT   41   42   42
CONECT   42   43   87
CONECT   43   44   44   88
CONECT   44   45   49
CONECT   45   46   46   47
CONECT   47   48
CONECT   48   89   90   91
CONECT   49   50   92
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   93   94   95
END

HMDB0014603
     RDKit          3D
Verteporfin
 95100  0  0  0  0  0  0  0  0999 V2000
    2.5145   -6.8137    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -6.1140    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -5.0838    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -4.9884    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -5.9609    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -3.8666   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -3.5200   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.2499   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -1.1948   -0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.0353   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    1.1410   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.3435   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.6131    0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    1.2372    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.8953    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -0.3693    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.4546    0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.5814    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -3.8047   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -4.0066   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -3.2893   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -2.1865    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -3.1395    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.8714    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.0394    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    0.9386   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    0.2007   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.6461   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    0.4454   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.4178   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    3.4596   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    4.4123   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    5.3671   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    5.2540   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    6.4274    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    7.3477   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.4818   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    3.5939   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -0.3830   -0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2758   -0.6789   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.7331   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -2.2384    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.4617    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -0.2461    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    0.5396    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6613    0.0795    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673    1.8432   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.6834    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.4341   -0.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8871    1.6149    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    2.7749    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    1.4243    1.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    2.5617    2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -7.5663    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -6.7905    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -6.2943    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -5.9819    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -5.5913    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -6.9636    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -4.3136   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    2.0147   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.3288    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.6248    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -4.6200   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.3934   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941   -3.8190   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -3.7590    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   -2.5246   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.6672    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    0.5593    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    1.6537   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    1.4682   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729    0.6364   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    2.8583   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    3.9539   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.0432    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    3.9506    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    8.1820    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    6.8371   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    7.7475   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    4.3439   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.0137   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    3.1897   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -1.0445   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.2943   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.3599   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   -3.2769    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.9112    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7242    3.4736   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6972    2.0861   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9659    3.1325    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360    0.9279   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    2.8625    3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    3.4193    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    2.3582    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 20  3  1  0
 49 39  1  0
 21  6  1  0
 41  8  1  0
 37 12  2  0
 24 16  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  5 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  0
 11 61  1  0
 13 62  1  0
 15 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 43 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 49 92  1  6
 53 93  1  0
 53 94  1  0
 53 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(23S,24R)-14-Ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²⁴]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoate	HMDB

Chemical Formula

C₄₁H₄₂N₄O₈

Average Molecular Weight

718.7942

Monoisotopic Molecular Weight

718.30026434

IUPAC Name

3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²⁴]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid

Traditional Name

VERT

CAS Registry Number

129497-78-5

SMILES

COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C

InChI Identifier

InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1

InChI Key

YTZALCGQUPRCGW-MXVXOLGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014603)

Source

Exogenous

Exogenous (HMDB: HMDB0014603)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 g/L	Not Available
LogP	2.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	5.02	ALOGPS
logP	6.34	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.08 m³·mol⁻¹	ChemAxon
Polarizability	81.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	290.419	30932474
DeepCCS	[M+Na]+	264.863	30932474
AllCCS	[M+H]+	262.5	32859911
AllCCS	[M+H-H2O]+	261.5	32859911
AllCCS	[M+NH4]+	263.3	32859911
AllCCS	[M+Na]+	263.5	32859911
AllCCS	[M-H]-	260.9	32859911
AllCCS	[M+Na-2H]-	264.3	32859911
AllCCS	[M+HCOO]-	268.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verteporfin	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	6867.9	Standard polar	33892256
Verteporfin	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	4811.6	Standard non polar	33892256
Verteporfin	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C	6246.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verteporfin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	5896.2	Semi standard non polar	33892256
Verteporfin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	4850.7	Standard non polar	33892256
Verteporfin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	7410.1	Standard polar	33892256
Verteporfin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	5924.3	Semi standard non polar	33892256
Verteporfin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	4835.8	Standard non polar	33892256
Verteporfin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	7326.4	Standard polar	33892256
Verteporfin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	5998.0	Semi standard non polar	33892256
Verteporfin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	4849.2	Standard non polar	33892256
Verteporfin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(C)C(CCC(=O)OC)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	7290.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verteporfin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 10V, Positive-QTOF	splash10-0uy0-0000009400-1d7c8f1fc2dc50cfe52f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 20V, Positive-QTOF	splash10-0m0m-0000029100-7684d9a7f67a3f18d670	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 40V, Positive-QTOF	splash10-0002-1000095000-628656af2025a7bd099e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 10V, Negative-QTOF	splash10-014r-0000009600-89a0501bc164118f1867	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 20V, Negative-QTOF	splash10-0aor-1000009100-26eeadf6aaa77d903859	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 40V, Negative-QTOF	splash10-056u-4000009000-eff443ca0bb459d0673d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 10V, Negative-QTOF	splash10-00p0-0000009200-0cb74b4edd542c40054f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 20V, Negative-QTOF	splash10-00mo-0000009100-b6fc818410d9eab222c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 40V, Negative-QTOF	splash10-03xr-0000029100-6af80c39f2d17512bce7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 10V, Positive-QTOF	splash10-0fr6-0000009400-844d3115b3be7e5767a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 20V, Positive-QTOF	splash10-0597-0000029100-48abe90a5dc5b255b75a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verteporfin 40V, Positive-QTOF	splash10-03xs-1000059200-cf96237b152a02e2917c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00460	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00460	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00460

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Verteporfin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nowak-Sliwinska P, Karocki A, Elas M, Pawlak A, Stochel G, Urbanska K: Verteporfin, photofrin II, and merocyanine 540 as PDT photosensitizers against melanoma cells. Biochem Biophys Res Commun. 2006 Oct 20;349(2):549-55. Epub 2006 Aug 22. [PubMed:16945338 ]
Chan WM, Lim TH, Pece A, Silva R, Yoshimura N: Verteporfin PDT for non-standard indications--a review of current literature. Graefes Arch Clin Exp Ophthalmol. 2010 May;248(5):613-26. doi: 10.1007/s00417-010-1307-z. Epub 2010 Feb 17. [PubMed:20162298 ]

Showing metabocard for Verteporfin (HMDB0014603)

MOL for HMDB0014603 (Verteporfin)

3D MOL for HMDB0014603 (Verteporfin)

3D SDF for HMDB0014603 (Verteporfin)

3D-SDF for HMDB0014603 (Verteporfin)

PDB for HMDB0014603 (Verteporfin)

3D PDB for HMDB0014603 (Verteporfin)

SMILES for HMDB0014603 (Verteporfin)

INCHI for HMDB0014603 (Verteporfin)

Structure for HMDB0014603 (Verteporfin)

3D Structure for HMDB0014603 (Verteporfin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra